ChemFOnt: Showing chemical card for (2S)-2-(4-Chloroanilino)propanoic acid (CFc000223131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:31 UTC

Chemfont ID

CFc000223131

Molecule Identification

Common Name

(2S)-2-(4-Chloroanilino)propanoic acid

Definition

2-[(4-chlorophenyl)amino]propanoic acid belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 2-[(4-chlorophenyl)amino]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(4-Chlorophenyl)amino]propanoate	Generator
(2S)-2-(4-Chloroanilino)propanoate	Generator

Chemical Formula

C₉H₁₀ClNO₂

Average Molecular Weight

199.63

Monoisotopic Molecular Weight

199.0400063

IUPAC Name

2-[(4-chlorophenyl)amino]propanoic acid

Traditional Name

2-[(4-chlorophenyl)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC1=CC=C(Cl)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10ClNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)

InChI Key

LKAFPNQADHUXMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Alpha-amino acid
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Secondary amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	1.07 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.07	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.64 m³·mol⁻¹	ChemAxon
Polarizability	19.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243595

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2038519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2757760

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-(4-Chloroanilino)propanoic acid (CFc000223131)

MOL for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

3D MOL for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

3D SDF for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

3D-SDF for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

PDB for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

3D PDB for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

SMILES for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

INCHI for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

Structure for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)

3D Structure for CFc000223131 ((2S)-2-(4-Chloroanilino)propanoic acid)