DeepMet

Record Information
HMDB Status	detected
Creation Date	2024-02-21 00:00:54 UTC
Update Date	2025-03-21 18:06:38 UTC
HMDB ID	HMDB0243712
Metabolite Identification
DeepMet ID	DMID00064304
Name	(S)-2-Acetamido-3-(4-chlorophenyl)propanoic acid
Frequency	47.8
Structure
Chemical Formula	C₁₁H₁₂ClNO₃
Molecular Mass	241.0506
SMILES	CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)O
InChI Key	HLORMWAKCPDIPU-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic acids and derivatives
Class	carboxylic acids and derivatives
Subclass	amino acids, peptides, and analogues
Direct Parent	phenylalanine and derivatives
Geometric Descriptor	aromatic homomonocyclic compounds
Alternative Parents	acetamides alpha amino acids amphetamines and derivatives aryl chlorides carbonyl compounds carboxylic acids chlorobenzenes hydrocarbon derivatives monocarboxylic acids and derivatives n-acyl-alpha amino acids organic oxides organochlorides organonitrogen compounds organopnictogen compounds phenylpropanoic acids secondary carboxylic acid amides
Substituents	monocyclic benzene moiety carbonyl group carboxylic acid 3-phenylpropanoic-acid organochloride organohalogen compound organic oxide organonitrogen compound alpha-amino acid organopnictogen compound acetamide amphetamine or derivatives n-acyl-alpha amino acid or derivatives aryl chloride chlorobenzene n-acyl-alpha-amino acid carboxamide group aryl halide aromatic homomonocyclic compound secondary carboxylic acid amide monocarboxylic acid or derivatives phenylalanine or derivatives organic oxygen compound hydrocarbon derivative benzenoid organic nitrogen compound halobenzene organooxygen compound

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