ChemFOnt: Showing chemical card for (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid (CFc000223248)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:44 UTC

Chemfont ID

CFc000223248

Molecule Identification

Common Name

(S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid

Definition

(S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Acetamido-3-(4-chlorophenyl)propanoate	Generator

Chemical Formula

C₁₁H₁₂ClNO₃

Average Molecular Weight

241.67

Monoisotopic Molecular Weight

241.050571

IUPAC Name

3-(4-chlorophenyl)-2-acetamidopropanoic acid

Traditional Name

3-(4-chlorophenyl)-2-acetamidopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC=C(Cl)C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H12ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)

InChI Key

HLORMWAKCPDIPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
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	0.17 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	23.61 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

HMDB0243712

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

523867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

602662

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid (CFc000223248)

MOL for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

3D MOL for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

3D SDF for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

3D-SDF for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

PDB for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

3D PDB for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

SMILES for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

INCHI for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

Structure for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)

3D Structure for CFc000223248 ((S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid)