barium(2+); 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfonatooxyphenyl)propanoate

Systemtic Name: barium(2+); 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfonatooxyphenyl)propanoate Openeye Name: barium(2+); 2-(tert-butoxycarbonylamino)-3-(4-sulfonatooxyphenyl)propanoate CAS Name: barium(2+); 2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-(4-sulfonatooxyphenyl)propanoate IUPAC Name: barium(2+); 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfonatooxyphenyl)propanoate Traditional Name: barium(2+); 2-(tert-butoxycarbonylamino)-3-(4-sulfatophenyl)propionate Formula: C14H17BaNO8S MolecularWeight: 496.67868

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)[O-])C(=O)[O-].[Ba+2]

Isomeric SMILES

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)[O-])C(=O)[O-].[Ba+2]

InChI

InChI=1S/C14H19NO8S.Ba/c1-14(2,3)22-13(18)15-11(12(16)17)8-9-4-6-10(7-5-9)23-24(19,20)21;/h4-7,11H,8H2,1-3H3,(H,15,18)(H,16,17)(H,19,20,21);/q;+2/p-2