3-[3,4-bis(oxidanyl)phenyl]-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoic acid

Systemtic Name: 3-[3,4-bis(oxidanyl)phenyl]-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoic acid Openeye Name: 3-(3,4-dihydroxyphenyl)-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoic acid CAS Name: 3-(3,4-dihydroxyphenyl)-2-[[[(4-sulfamoylphenyl)methylamino]-sulfanylidenemethyl]amino]propanoic acid IUPAC Name: 3-(3,4-dihydroxyphenyl)-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]propanoic acid Traditional Name: 3-(3,4-dihydroxyphenyl)-2-[(4-sulfamoylbenzyl)thiocarbamoylamino]propionic acid Formula: C17H19N3O6S2 MolecularWeight: 425.47926

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(=S)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)S(=O)(=O)N

Isomeric SMILES

C1=CC(=CC=C1CNC(=S)NC(CC2=CC(=C(C=C2)O)O)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C17H19N3O6S2/c18-28(25,26)12-4-1-10(2-5-12)9-19-17(27)20-13(16(23)24)7-11-3-6-14(21)15(22)8-11/h1-6,8,13,21-22H,7,9H2,(H,23,24)(H2,18,25,26)(H2,19,20,27)