3-[[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]amino]-5-methyl-benzoic acid

Systemtic Name: 3-[[2-[(4-dimethylaminophenyl)methyl]-3-ethanoylsulfanyl-propanoyl]amino]-5-methyl-benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]amino]-5-methyl-benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)-1-oxopropyl]amino]-5-methylbenzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-(4-dimethylaminophenyl)propanoyl]amino]-5-methylbenzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-(4-dimethylaminophenyl)propanoyl]amino]-5-methyl-benzoic acid Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)N(C)C)CSC(=O)C

Isomeric SMILES

CC1=CC(=CC(=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)N(C)C)CSC(=O)C

InChI

InChI=1S/C22H26N2O4S/c1-14-9-17(22(27)28)12-19(10-14)23-21(26)18(13-29-15(2)25)11-16-5-7-20(8-6-16)24(3)4/h5-10,12,18H,11,13H2,1-4H3,(H,23,26)(H,27,28)