ChemFOnt: Showing chemical card for (3S)-3-Amino-4-aminooxy-4-oxobutanoic acid (CFc000237600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:05 UTC

Chemfont ID

CFc000237600

Molecule Identification

Common Name

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

Definition

3-amino-4-(aminooxy)-4-oxobutanoic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-amino-4-(aminooxy)-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₄H₈N₂O₄

Average Molecular Weight

148.118

Monoisotopic Molecular Weight

148.048406746

IUPAC Name

3-amino-4-(aminooxy)-4-oxobutanoic acid

Traditional Name

3-amino-4-(aminooxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

NOC(=O)C(N)CC(O)=O

InChI Identifier

InChI=1S/C4H8N2O4/c5-2(1-3(7)8)4(9)10-6/h2H,1,5-6H2,(H,7,8)

InChI Key

MEEOZHSHHPCTHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organic oxide
Organic oxygen compound
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	100 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-3.8	ChemAxon
logS	-0.17	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	7.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.64 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.89 m³·mol⁻¹	ChemAxon
Polarizability	12.89 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

HMDB0258076

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13304011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18615691

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-aminooxy-4-oxobutanoic acid (CFc000237600)

MOL for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

3D MOL for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

3D SDF for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

3D-SDF for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

PDB for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

3D PDB for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

SMILES for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

INCHI for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

Structure for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)

3D Structure for CFc000237600 ((3S)-3-Amino-4-aminooxy-4-oxobutanoic acid)