3-[[2-(ethanoylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]-2-methyl-benzoic acid

Systemtic Name: 3-[[2-(ethanoylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]-2-methyl-benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-(p-tolyl)propanoyl]amino]-2-methyl-benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-3-(4-methylphenyl)-1-oxopropyl]amino]-2-methylbenzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]-2-methylbenzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-(p-tolyl)propanoyl]amino]-2-methyl-benzoic acid Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC(CSC(=O)C)C(=O)NC2=CC=CC(=C2C)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)CC(CSC(=O)C)C(=O)NC2=CC=CC(=C2C)C(=O)O

InChI

InChI=1S/C21H23NO4S/c1-13-7-9-16(10-8-13)11-17(12-27-15(3)23)20(24)22-19-6-4-5-18(14(19)2)21(25)26/h4-10,17H,11-12H2,1-3H3,(H,22,24)(H,25,26)