Identification

Name
Alpha-Aminoisobutyric Acid
Accession Number
DB02952  (EXPT00471)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
1E7ZW41IQU
CAS number
Not Available
Weight
Average: 103.1198
Monoisotopic: 103.063328537
Chemical Formula
C4H9NO2
InChI Key
FUOOLUPWFVMBKG-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
IUPAC Name
2-amino-2-methylpropanoic acid
SMILES
CC(C)(N)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCorticoliberinNot AvailableHuman
UPro-neuropeptide YNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001906
KEGG Compound
C03665
PubChem Compound
6119
PubChem Substance
46508838
ChemSpider
5891
BindingDB
36629
ChEBI
27971
ChEMBL
CHEMBL1230906
HET
AIB
PDB Entries
1ai1 / 1amt / 1dlz / 1ee7 / 1efr / 1f58 / 1fev / 1fvn / 1go9 / 1goe
show 48 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility337.0 mg/mLALOGPS
logP-2.4ALOGPS
logP-2.4ChemAxon
logS0.51ALOGPS
pKa (Strongest Acidic)2.58ChemAxon
pKa (Strongest Basic)9.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.21 m3·mol-1ChemAxon
Polarizability10.33 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9374
Blood Brain Barrier+0.6572
Caco-2 permeable-0.8229
P-glycoprotein substrateNon-substrate0.7458
P-glycoprotein inhibitor INon-inhibitor0.9846
P-glycoprotein inhibitor IINon-inhibitor0.9946
Renal organic cation transporterNon-inhibitor0.9682
CYP450 2C9 substrateNon-substrate0.8431
CYP450 2D6 substrateNon-substrate0.8789
CYP450 3A4 substrateNon-substrate0.702
CYP450 1A2 substrateNon-inhibitor0.6361
CYP450 2C9 inhibitorNon-inhibitor0.9537
CYP450 2D6 inhibitorNon-inhibitor0.9505
CYP450 2C19 inhibitorNon-inhibitor0.96
CYP450 3A4 inhibitorNon-inhibitor0.9116
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9864
Ames testNon AMES toxic0.8898
CarcinogenicityNon-carcinogens0.5706
BiodegradationNot ready biodegradable0.8133
Rat acute toxicity1.8380 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9974
hERG inhibition (predictor II)Non-inhibitor0.9768
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-001i-0900000000-e469c31fdb361c68d7c1
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-001i-0900000000-a36ad39a36ae444e46ae
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-001i-0900000000-e469c31fdb361c68d7c1
GC-MS Spectrum - GC-MSGC-MSsplash10-001i-0900000000-a36ad39a36ae444e46ae
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-000i-9200000000-da2827369e92adba7cd8
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0udi-7900000000-6079ac9d44cf4a311152
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0udi-4900000000-cf4a983a808aa8a18729
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0udi-0900000000-b09f9465bfd507f59a9d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0udi-0900000000-4eeda03ca057f971ad21
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-0udi-4900000000-8b7badd6f8457356fe62
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-0a4i-9000000000-7e17058c19f5affb357a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0a4i-9000000000-b986c9a42c2c739c6fd0
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0a4i-9000000000-bf285168a5a5d41ab049
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-0a4l-9000000000-b7fd609f2bf6e6145d54
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0pb9-9500000000-2f9ed721c06843a9df2b
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0udi-0900000000-02624b93137883b214ad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-b09f9465bfd507f59a9d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-4eeda03ca057f971ad21
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0900000000-02624b93137883b214ad
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0udi-0900000000-aac342be2df7745c885d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0udi-4900000000-8b7badd6f8457356fe62
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-23a671f383f99bc465c8
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-b986c9a42c2c739c6fd0
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-bf285168a5a5d41ab049
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4l-9000000000-b7fd609f2bf6e6145d54
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0pb9-9500000000-2f9ed721c06843a9df2b
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-9000000000-904973e771744a63f650
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Hydrocarbon derivative / Primary amine / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
2,2-dialkylglycine (CHEBI:27971) / Amino fatty acids (LMFA01100053)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Hormone regulating the release of corticotropin from pituitary gland (By similarity). Induces NLRP6 in intestinal epithelial cells, hence may influence gut microbiota profile (By similarity).
Gene Name
CRH
Uniprot ID
P06850
Uniprot Name
Corticoliberin
Molecular Weight
21421.505 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
NPY is implicated in the control of feeding and in secretion of gonadotrophin-release hormone.
Gene Name
NPY
Uniprot ID
P01303
Uniprot Name
Pro-neuropeptide Y
Molecular Weight
10851.29 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Transporters

Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Substrate
General Function
Transporter activity
Specific Function
Sodium-independent transporter that mediates the update of aromatic acid. Can function as a net efflux pathway for aromatic amino acids in the basosolateral epithelial cells (By similarity).
Gene Name
SLC16A10
Uniprot ID
Q8TF71
Uniprot Name
Monocarboxylate transporter 10
Molecular Weight
55492.07 Da
References
  1. Kim DK, Kanai Y, Matsuo H, Kim JY, Chairoungdua A, Kobayashi Y, Enomoto A, Cha SH, Goya T, Endou H: The human T-type amino acid transporter-1: characterization, gene organization, and chromosomal location. Genomics. 2002 Jan;79(1):95-103. [PubMed:11827462]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:26