3-Methylglutamic acid

Identification

Name
3-Methylglutamic acid
Accession Number
DB03810  (EXPT02042)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (2S,3R)-2-azanyl-3-methyl-pentanedioic acid
  • (3R)-3-methyl-L-glutamic acid
Categories
UNII
Not Available
CAS number
6070-75-3
Weight
Average: 161.1558
Monoisotopic: 161.068807845
Chemical Formula
C6H11NO4
InChI Key
FHJNAFIJPFGZRI-WUJLRWPWSA-N
InChI
InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1
IUPAC Name
(2S,3R)-2-amino-3-methylpentanedioic acid
SMILES
[H][C@@](C)(CC(O)=O)[C@]([H])(N)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11412540
PubChem Substance
46506110
ChemSpider
9587427
ChEMBL
CHEMBL290744
ZINC
ZINC000001672629
PDBe Ligand
LME
PDB Entries
1t5m / 1t5n / 1xt7

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 Solubility38.1 mg/mLALOGPS
logP-3.3ALOGPS
logP-2.9ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)2.02ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.76 m3·mol-1ChemAxon
Polarizability14.98 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7135
Blood Brain Barrier+0.6397
Caco-2 permeable-0.8893
P-glycoprotein substrateNon-substrate0.6764
P-glycoprotein inhibitor INon-inhibitor0.9718
P-glycoprotein inhibitor IINon-inhibitor0.9857
Renal organic cation transporterNon-inhibitor0.9755
CYP450 2C9 substrateNon-substrate0.8188
CYP450 2D6 substrateNon-substrate0.8504
CYP450 3A4 substrateNon-substrate0.766
CYP450 1A2 substrateNon-inhibitor0.9151
CYP450 2C9 inhibitorNon-inhibitor0.9628
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9663
CYP450 3A4 inhibitorNon-inhibitor0.9326
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9968
Ames testNon AMES toxic0.9479
CarcinogenicityNon-carcinogens0.8632
BiodegradationReady biodegradable0.7006
Rat acute toxicity1.1921 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9905
hERG inhibition (predictor II)Non-inhibitor0.9844
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Methyl-branched fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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