calcium 3-(3-methylbutanoylamino)propane-1-sulfonate

Systemtic Name: calcium 3-(3-methylbutanoylamino)propane-1-sulfonate Openeye Name: calcium 3-(3-methylbutanoylamino)propane-1-sulfonate CAS Name: calcium 3-[(3-methyl-1-oxobutyl)amino]-1-propanesulfonate IUPAC Name: calcium 3-(3-methylbutanoylamino)propane-1-sulfonate Traditional Name: calcium 3-(isovalerylamino)propane-1-sulfonate Formula: C16H32CaN2O8S2 MolecularWeight: 484.64188

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C8H17NO4S.Ca/c2*1-7(2)6-8(10)9-4-3-5-14(11,12)13;/h2*7H,3-6H2,1-2H3,(H,9,10)(H,11,12,13);/q;;+2/p-2