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

Systemtic Name: 3-azanyl-4-[2-(ethanoylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]-2-methyl-benzoic acid Openeye Name: 4-[2-(acetylsulfanylmethyl)-3-(p-tolyl)propanoyl]-3-amino-2-methyl-benzoic acid CAS Name: 4-[2-[(acetylthio)methyl]-3-(4-methylphenyl)-1-oxopropyl]-3-amino-2-methylbenzoic acid IUPAC Name: 4-[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]-3-amino-2-methylbenzoic acid Traditional Name: 4-[2-[(acetylthio)methyl]-3-(p-tolyl)propanoyl]-3-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)C2=C(C(=C(C=C2)C(=O)O)C)N

Isomeric SMILES

CC1=CC=C(C=C1)CC(CSC(=O)C)C(=O)C2=C(C(=C(C=C2)C(=O)O)C)N

InChI

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