3-(ethanoylsulfanylmethyl)-4-[4-[(4-methylphenyl)carbonylamino]phenyl]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-(ethanoylsulfanylmethyl)-4-[4-[(4-methylphenyl)carbonylamino]phenyl]-4-oxidanylidene-butanoic acid Openeye Name: 3-(acetylsulfanylmethyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxo-butanoic acid CAS Name: 3-[(acetylthio)methyl]-4-[4-[[(4-methylphenyl)-oxomethyl]amino]phenyl]-4-oxobutanoic acid IUPAC Name: 3-(acetylsulfanylmethyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoic acid Traditional Name: 3-[(acetylthio)methyl]-4-keto-4-[4-(p-toluoylamino)phenyl]butyric acid Formula: C21H21NO5S MolecularWeight: 399.46014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C(CC(=O)O)CSC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C(CC(=O)O)CSC(=O)C

InChI

InChI=1S/C21H21NO5S/c1-13-3-5-16(6-4-13)21(27)22-18-9-7-15(8-10-18)20(26)17(11-19(24)25)12-28-14(2)23/h3-10,17H,11-12H2,1-2H3,(H,22,27)(H,24,25)