2-[[1-[(4-carboxyphenyl)methylamino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[1-[(4-carboxyphenyl)methylamino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoyl]benzoic acid Openeye Name: 2-[[1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylsulfanyl-propyl]carbamoyl]benzoic acid CAS Name: 2-[[[1-[(4-carboxyphenyl)methylamino]-4-(methylthio)-1-oxobutan-2-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[1-[(4-carboxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]benzoic acid Traditional Name: 2-[[1-[(4-carboxybenzyl)carbamoyl]-3-(methylthio)propyl]carbamoyl]benzoic acid Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NCC1=CC=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2C(=O)O

Isomeric SMILES

CSCCC(C(=O)NCC1=CC=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C21H22N2O6S/c1-30-11-10-17(23-18(24)15-4-2-3-5-16(15)21(28)29)19(25)22-12-13-6-8-14(9-7-13)20(26)27/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24)(H,26,27)(H,28,29)