calcium 3-[[(2R)-3,3-dimethyl-4-oxidanyl-2-sulfonatooxy-butanoyl]amino]propanoate

Systemtic Name: calcium 3-[[(2R)-3,3-dimethyl-4-oxidanyl-2-sulfonatooxy-butanoyl]amino]propanoate Openeye Name: calcium 3-[[(2R)-4-hydroxy-3,3-dimethyl-2-sulfonatooxy-butanoyl]amino]propanoate CAS Name: calcium 3-[[(2R)-4-hydroxy-3,3-dimethyl-1-oxo-2-sulfonatooxybutyl]amino]propanoate IUPAC Name: calcium 3-[[(2R)-4-hydroxy-3,3-dimethyl-2-sulfonatooxybutanoyl]amino]propanoate Traditional Name: calcium 3-[[(2R)-4-hydroxy-3,3-dimethyl-2-sulfato-butanoyl]amino]propionate Formula: C9H15CaNO8S MolecularWeight: 337.3603

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)C(C(=O)NCCC(=O)[O-])OS(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])OS(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/C9H17NO8S.Ca/c1-9(2,5-11)7(18-19(15,16)17)8(14)10-4-3-6(12)13;/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16,17);/q;+2/p-2/t7-;/m0./s1