NAV

2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid

Identification

Generic Name
2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid
DrugBank Accession Number
DB02971
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 162.187
Monoisotopic: 162.100442324
Chemical Formula
C6H14N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Fatty acids and conjugates / Amino acids / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkyl ether / Ether / Fatty acid / Hydrocarbon derivative / L-alpha-amino acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FDDYPVBIHWFLOI-YFKPBYRVSA-N
InChI
InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
IUPAC Name
(2S)-2-amino-4-(2-aminoethoxy)butanoic acid
SMILES
[H][C@](N)(CCOCCN)C(O)=O

References

General References
Not Available
PubChem Compound
446250
PubChem Substance
46508365
ChemSpider
393659
ZINC
ZINC000003581194
PDBe Ligand
AVG
PDB Entries
1iay

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility159.0 mg/mLALOGPS
logP-3.7ALOGPS
logP-4.4Chemaxon
logS-0.01ALOGPS
pKa (Strongest Acidic)2.45Chemaxon
pKa (Strongest Basic)9.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.57 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity39.61 m3·mol-1Chemaxon
Polarizability17.03 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.738
Blood Brain Barrier-0.6755
Caco-2 permeable-0.6938
P-glycoprotein substrateSubstrate0.5445
P-glycoprotein inhibitor INon-inhibitor0.9005
P-glycoprotein inhibitor IINon-inhibitor0.9389
Renal organic cation transporterNon-inhibitor0.8591
CYP450 2C9 substrateNon-substrate0.8727
CYP450 2D6 substrateNon-substrate0.7685
CYP450 3A4 substrateNon-substrate0.8302
CYP450 1A2 substrateInhibitor0.5132
CYP450 2C9 inhibitorNon-inhibitor0.9473
CYP450 2D6 inhibitorNon-inhibitor0.9558
CYP450 2C19 inhibitorNon-inhibitor0.9364
CYP450 3A4 inhibitorNon-inhibitor0.9567
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9923
Ames testNon AMES toxic0.6691
CarcinogenicityNon-carcinogens0.9058
BiodegradationReady biodegradable0.7583
Rat acute toxicity1.5801 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9139
hERG inhibition (predictor II)Non-inhibitor0.8426
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-MSsplash10-001l-9100000000-4240244d582af6e573cd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-fc5afb3a49e916c2dda2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-a13a35f282bd82fbcf23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-935687fd9da748e58668
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9300000000-e3c4fe5e87666fb6013e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f9b3b06f9d1c15147147
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-8f4f50fcc9790372c7f8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.9277865
predicted
DarkChem Lite v0.1.0
[M-H]-131.32098
predicted
DeepCCS 1.0 (2019)
[M+H]+140.5393865
predicted
DarkChem Lite v0.1.0
[M+H]+134.46123
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.1854865
predicted
DarkChem Lite v0.1.0
[M+Na]+143.88089
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52