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

Systemtic Name: 2-(dimethylamino)-3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2-(dimethylamino)benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-2-(dimethylamino)benzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2-(dimethylamino)benzoic acid Traditional Name: 3-[[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=CC(=C2N(C)C)C(=O)O

Isomeric SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=CC=CC(=C2N(C)C)C(=O)O

InChI

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