2-methyl-3-(3-phenylpropanoylamino)-4-(sulfanylmethyl)benzoic acid

Systemtic Name: 2-methyl-3-(3-phenylpropanoylamino)-4-(sulfanylmethyl)benzoic acid Openeye Name: 2-methyl-3-(3-phenylpropanoylamino)-4-(sulfanylmethyl)benzoic acid CAS Name: 4-(mercaptomethyl)-2-methyl-3-[(1-oxo-3-phenylpropyl)amino]benzoic acid IUPAC Name: 2-methyl-3-(3-phenylpropanoylamino)-4-(sulfanylmethyl)benzoic acid Traditional Name: 3-(hydrocinnamoylamino)-4-(mercaptomethyl)-2-methyl-benzoic acid Formula: C18H19NO3S MolecularWeight: 329.41336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1NC(=O)CCC2=CC=CC=C2)CS)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1NC(=O)CCC2=CC=CC=C2)CS)C(=O)O

InChI

InChI=1S/C18H19NO3S/c1-12-15(18(21)22)9-8-14(11-23)17(12)19-16(20)10-7-13-5-3-2-4-6-13/h2-6,8-9,23H,7,10-11H2,1H3,(H,19,20)(H,21,22)