calcium 2-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]ethanesulfonate

Systemtic Name: calcium 2-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]ethanesulfonate Openeye Name: calcium 2-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]ethanesulfonate CAS Name: calcium 2-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]ethanesulfonate IUPAC Name: calcium 2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonate Traditional Name: calcium 2-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]ethanesulfonate Formula: C16H32CaN2O12S2 MolecularWeight: 548.63948

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C8H17NO6S.Ca/c2*1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h2*6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15);/q;;+2/p-2/t2*6-;/m00./s1