disodium (2R)-2-(2-methylbutanoylamino)-3-(4-sulfonatooxyphenyl)propanoate

Systemtic Name: disodium (2R)-2-(2-methylbutanoylamino)-3-(4-sulfonatooxyphenyl)propanoate Openeye Name: disodium (2R)-2-(2-methylbutanoylamino)-3-(4-sulfonatooxyphenyl)propanoate CAS Name: disodium (2R)-2-[(2-methyl-1-oxobutyl)amino]-3-(4-sulfonatooxyphenyl)propanoate IUPAC Name: disodium (2R)-2-(2-methylbutanoylamino)-3-(4-sulfonatooxyphenyl)propanoate Traditional Name: disodium (2R)-2-(2-methylbutanoylamino)-3-(4-sulfatophenyl)propionate Formula: C14H17NNa2O7S MolecularWeight: 389.33182

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCC(C)C(=O)N[C@H](CC1=CC=C(C=C1)OS(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C14H19NO7S.2Na/c1-3-9(2)13(16)15-12(14(17)18)8-10-4-6-11(7-5-10)22-23(19,20)21;;/h4-7,9,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)(H,19,20,21);;/q;2*+1/p-2/t9?,12-;;/m1../s1