2-[[2-azanyl-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoic acid; sodium

Systemtic Name: 2-[[2-azanyl-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoic acid; sodium Openeye Name: 2-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoic acid; sodium CAS Name: 2-[[2-amino-1-oxo-3-(4-sulfophenyl)propyl]amino]-3-(4-sulfophenyl)propanoic acid; sodium IUPAC Name: 2-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propanoic acid; sodium Traditional Name: 2-[[2-amino-3-(4-sulfophenyl)propanoyl]amino]-3-(4-sulfophenyl)propionic acid; sodium Formula: C18H20N2NaO9S2 MolecularWeight: 495.47917

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O)N)S(=O)(=O)O.[Na]

Isomeric SMILES

C1=CC(=CC=C1CC(C(=O)NC(CC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O)N)S(=O)(=O)O.[Na]

InChI

InChI=1S/C18H20N2O9S2.Na/c19-15(9-11-1-5-13(6-2-11)30(24,25)26)17(21)20-16(18(22)23)10-12-3-7-14(8-4-12)31(27,28)29;/h1-8,15-16H,9-10,19H2,(H,20,21)(H,22,23)(H,24,25,26)(H,27,28,29);