3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2,6-dimethyl-benzoic acid

Systemtic Name: 3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2,6-dimethyl-benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]-2,6-dimethyl-benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-2,6-dimethylbenzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,6-dimethylbenzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-phenyl-propanoyl]amino]-2,6-dimethyl-benzoic acid Formula: C21H23NO4S MolecularWeight: 385.47662

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23NO4S/c1-13-9-10-18(14(2)19(13)21(25)26)22-20(24)17(12-27-15(3)23)11-16-7-5-4-6-8-16/h4-10,17H,11-12H2,1-3H3,(H,22,24)(H,25,26)