ChemFOnt: Showing chemical card for (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid (CFc000225932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:46 UTC

Chemfont ID

CFc000225932

Molecule Identification

Common Name

(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

Definition

(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid, also known as 3-(4-chloroanthraniloyl)-DL-alanine or 4-chloro-DL-kynurenine, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate	Generator
3-(4-Chloroanthraniloyl)-DL-alanine	HMDB
4-Chloro-DL-kynurenine	HMDB

Chemical Formula

C₁₀H₁₁ClN₂O₃

Average Molecular Weight

242.66

Monoisotopic Molecular Weight

242.0458199

IUPAC Name

2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

Traditional Name

2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)

InChI Key

HQLHZNDJQSRKDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Alpha-amino acid
Alpha-amino acid or derivatives
Benzoyl
Gamma-keto acid
Aryl alkyl ketone
Aniline or substituted anilines
Halobenzene
Chlorobenzene
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Beta-aminoketone
Keto acid
Vinylogous amide
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.63 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.92	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.86 m³·mol⁻¹	ChemAxon
Polarizability	23.25 Å³	ChemAxon
Number of Rings	1	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

HMDB0246396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

151423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173480

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid (CFc000225932)

MOL for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D MOL for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D SDF for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D-SDF for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

PDB for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D PDB for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

SMILES for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

INCHI for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

Structure for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)

3D Structure for CFc000225932 ((2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid)