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

Identification

Name
2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid
Accession Number
DB02971  (EXPT00593)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 162.187
Monoisotopic: 162.100442324
Chemical Formula
C6H14N2O3
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446250
PubChem Substance
46508365
ChemSpider
393659
HET
AVG
PDB Entries
1iay

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 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-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
Fatty acids and conjugates / Amino acids / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
L-alpha-amino acid / Fatty acid / Amino acid / Carboxylic acid / Dialkyl ether / Ether / Monocarboxylic acid or derivatives / Amine / Hydrocarbon derivative / Primary amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

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