ChemFOnt: Showing chemical card for (3S)-3-Amino-4-oxobutanoic acid (CFc000223145)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:33 UTC

Chemfont ID

CFc000223145

Molecule Identification

Common Name

(3S)-3-Amino-4-oxobutanoic acid

Definition

3-amino-4-oxobutanoic acid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on 3-amino-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-4-oxobutanoate	Generator
(3S)-3-Amino-4-oxobutanoate	Generator

Chemical Formula

C₄H₇NO₃

Average Molecular Weight

117.104

Monoisotopic Molecular Weight

117.042593089

IUPAC Name

3-amino-4-oxobutanoic acid

Traditional Name

2-amino-3-carboxypropanoyl

CAS Registry Number

Not Available

SMILES

NC(CC(O)=O)C=O

InChI Identifier

InChI=1S/C4H7NO3/c5-3(2-6)1-4(7)8/h2-3H,1,5H2,(H,7,8)

InChI Key

CGJJPOYORMGCGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	216 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.6	ChemAxon
logS	0.27	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	8.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	25.61 m³·mol⁻¹	ChemAxon
Polarizability	10.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243609

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3671416

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4473086

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3S)-3-Amino-4-oxobutanoic acid (CFc000223145)

MOL for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

3D MOL for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

3D SDF for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

3D-SDF for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

PDB for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

3D PDB for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

SMILES for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

INCHI for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

Structure for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)

3D Structure for CFc000223145 ((3S)-3-Amino-4-oxobutanoic acid)