barium(2+); (2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfonatooxyphenyl)propanoate

Systemtic Name: barium(2+); (2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfonatooxyphenyl)propanoate Openeye Name: barium(2+); (2S)-2-(benzyloxycarbonylamino)-3-(4-sulfonatooxyphenyl)propanoate CAS Name: barium(2+); (2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfonatooxyphenyl)propanoate IUPAC Name: barium(2+); (2S)-2-(phenylmethoxycarbonylamino)-3-(4-sulfonatooxyphenyl)propanoate Traditional Name: barium(2+); (2S)-2-(benzyloxycarbonylamino)-3-(4-sulfatophenyl)propionate Formula: C17H15BaNO8S MolecularWeight: 530.6949

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)[O-])C(=O)[O-].[Ba+2]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)[O-])C(=O)[O-].[Ba+2]

InChI

InChI=1S/C17H17NO8S.Ba/c19-16(20)15(18-17(21)25-11-13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)26-27(22,23)24;/h1-9,15H,10-11H2,(H,18,21)(H,19,20)(H,22,23,24);/q;+2/p-2/t15-;/m0./s1