4-[carboxymethyl-[3-[carboxymethyl-(4-carboxy-2-sulfanyl-phenyl)amino]propyl]amino]-3-sulfanyl-benzoic acid

Systemtic Name: 4-[carboxymethyl-[3-[carboxymethyl-(4-carboxy-2-sulfanyl-phenyl)amino]propyl]amino]-3-sulfanyl-benzoic acid Openeye Name: 4-[3-[4-carboxy-N-(carboxymethyl)-2-sulfanyl-anilino]propyl-(carboxymethyl)amino]-3-sulfanyl-benzoic acid CAS Name: 4-[3-[4-carboxy-N-(carboxymethyl)-2-mercaptoanilino]propyl-(carboxymethyl)amino]-3-mercaptobenzoic acid IUPAC Name: 4-[3-[4-carboxy-N-(carboxymethyl)-2-sulfanylanilino]propyl-(carboxymethyl)amino]-3-sulfanylbenzoic acid Traditional Name: 4-[3-[4-carboxy-N-(carboxymethyl)-2-mercapto-anilino]propyl-(carboxymethyl)amino]-3-mercapto-benzoic acid Formula: C21H22N2O8S2 MolecularWeight: 494.53798

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)S)N(CCCN(CC(=O)O)C2=C(C=C(C=C2)C(=O)O)S)CC(=O)O

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)S)N(CCCN(CC(=O)O)C2=C(C=C(C=C2)C(=O)O)S)CC(=O)O

InChI

InChI=1S/C21H22N2O8S2/c24-18(25)10-22(14-4-2-12(20(28)29)8-16(14)32)6-1-7-23(11-19(26)27)15-5-3-13(21(30)31)9-17(15)33/h2-5,8-9,32-33H,1,6-7,10-11H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)