2-(dimethylamino)-5-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid

Systemtic Name: 2-(dimethylamino)-5-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 5-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2-(dimethylamino)benzoic acid CAS Name: 5-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-2-(dimethylamino)benzoic acid IUPAC Name: 5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-(dimethylamino)benzoic acid Traditional Name: 5-[[2-[(acetylthio)methyl]-3-phenyl-propanoyl]amino]-2-(dimethylamino)benzoic acid Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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