3-[4-[[[4-(2-carboxyethyl)phenyl]-(4-methylphenyl)sulfonyl-amino]methyl-(4-methylphenyl)sulfonyl-amino]phenyl]propanoic acid

Systemtic Name: 3-[4-[[[4-(2-carboxyethyl)phenyl]-(4-methylphenyl)sulfonyl-amino]methyl-(4-methylphenyl)sulfonyl-amino]phenyl]propanoic acid Openeye Name: 3-[4-[[4-(2-carboxyethyl)-N-(p-tolylsulfonyl)anilino]methyl-(p-tolylsulfonyl)amino]phenyl]propanoic acid CAS Name: 3-[4-[[4-(2-carboxyethyl)-N-(4-methylphenyl)sulfonylanilino]methyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid IUPAC Name: 3-[4-[[4-(2-carboxyethyl)-N-(4-methylphenyl)sulfonylanilino]methyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid Traditional Name: 3-[4-[[4-(2-carboxyethyl)-N-tosyl-anilino]methyl-tosyl-amino]phenyl]propionic acid Formula: C33H34N2O8S2 MolecularWeight: 650.76166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CN(C2=CC=C(C=C2)CCC(=O)O)S(=O)(=O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)CCC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CN(C2=CC=C(C=C2)CCC(=O)O)S(=O)(=O)C3=CC=C(C=C3)C)C4=CC=C(C=C4)CCC(=O)O

InChI

InChI=1S/C33H34N2O8S2/c1-24-3-17-30(18-4-24)44(40,41)34(28-13-7-26(8-14-28)11-21-32(36)37)23-35(45(42,43)31-19-5-25(2)6-20-31)29-15-9-27(10-16-29)12-22-33(38)39/h3-10,13-20H,11-12,21-23H2,1-2H3,(H,36,37)(H,38,39)