3-(phenylmethylsulfanyl)-2-[(3-sulfophenyl)carbonylamino]propanoic acid

Systemtic Name: 3-(phenylmethylsulfanyl)-2-[(3-sulfophenyl)carbonylamino]propanoic acid Openeye Name: 3-benzylsulfanyl-2-[(3-sulfobenzoyl)amino]propanoic acid CAS Name: 2-[[oxo-(3-sulfophenyl)methyl]amino]-3-(phenylmethylthio)propanoic acid IUPAC Name: 3-benzylsulfanyl-2-[(3-sulfobenzoyl)amino]propanoic acid Traditional Name: 3-(benzylthio)-2-[(3-sulfobenzoyl)amino]propionic acid Formula: C17H17NO6S2 MolecularWeight: 395.44998

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCC(C(=O)O)NC(=O)C2=CC(=CC=C2)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CSCC(C(=O)O)NC(=O)C2=CC(=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C17H17NO6S2/c19-16(13-7-4-8-14(9-13)26(22,23)24)18-15(17(20)21)11-25-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,18,19)(H,20,21)(H,22,23,24)