3-[[2-(dimethylcarbamoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2-methyl-benzoic acid

Systemtic Name: 3-[[2-(dimethylcarbamoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2-methyl-benzoic acid Openeye Name: 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methyl-benzoic acid CAS Name: 3-[[2-[[[dimethylamino(oxo)methyl]thio]methyl]-1-oxo-3-phenylpropyl]amino]-2-methylbenzoic acid IUPAC Name: 3-[[2-benzyl-3-(dimethylcarbamoylsulfanyl)propanoyl]amino]-2-methylbenzoic acid Traditional Name: 3-[[2-benzyl-3-(dimethylcarbamoylthio)propanoyl]amino]-2-methyl-benzoic acid Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1NC(=O)C(CC2=CC=CC=C2)CSC(=O)N(C)C)C(=O)O

Isomeric SMILES

CC1=C(C=CC=C1NC(=O)C(CC2=CC=CC=C2)CSC(=O)N(C)C)C(=O)O

InChI

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