3-[(2,3-dimethylphenyl)-[2-[(4-methylsulfinyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-2-oxidanylidene-ethyl]amino]benzoic acid

Systemtic Name: 3-[(2,3-dimethylphenyl)-[2-[(4-methylsulfinyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)amino]-2-oxidanylidene-ethyl]amino]benzoic acid Openeye Name: 3-(N-[2-[(1-carboxy-3-methylsulfinyl-propyl)amino]-2-oxo-ethyl]-2,3-dimethyl-anilino)benzoic acid CAS Name: 3-(N-[2-[(1-hydroxy-4-methylsulfinyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-2,3-dimethylanilino)benzoic acid IUPAC Name: 3-(N-[2-[(1-hydroxy-4-methylsulfinyl-1-oxobutan-2-yl)amino]-2-oxoethyl]-2,3-dimethylanilino)benzoic acid Traditional Name: 3-(N-[2-[(1-carboxy-3-methylsulfinyl-propyl)amino]-2-keto-ethyl]-2,3-dimethyl-anilino)benzoic acid Formula: C22H26N2O6S MolecularWeight: 446.51664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N(CC(=O)NC(CCS(=O)C)C(=O)O)C2=CC=CC(=C2)C(=O)O)C

Isomeric SMILES

CC1=C(C(=CC=C1)N(CC(=O)NC(CCS(=O)C)C(=O)O)C2=CC=CC(=C2)C(=O)O)C

InChI

InChI=1S/C22H26N2O6S/c1-14-6-4-9-19(15(14)2)24(17-8-5-7-16(12-17)21(26)27)13-20(25)23-18(22(28)29)10-11-31(3)30/h4-9,12,18H,10-11,13H2,1-3H3,(H,23,25)(H,26,27)(H,28,29)