3-[[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]amino]benzoic acid

Systemtic Name: 3-[[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]amino]benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)-1-oxopropyl]amino]benzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]amino]benzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)propanoyl]amino]benzoic acid Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC=C(C=C1)N(C)C)C(=O)NC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CC(=O)SCC(CC1=CC=C(C=C1)N(C)C)C(=O)NC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C21H24N2O4S/c1-14(24)28-13-17(11-15-7-9-19(10-8-15)23(2)3)20(25)22-18-6-4-5-16(12-18)21(26)27/h4-10,12,17H,11,13H2,1-3H3,(H,22,25)(H,26,27)