Calcium 2-[(4-hydroxy-3,3-dimethyl-2-oxidobutanoyl)amino]ethanesulfonate

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Basic information

CAS: 70916-31-3
Standard SMILES: CC(C)(CO)C([O-])C(=O)NCCS(=O)(=O)[O-].[Ca+2]
InChIKey: RENGJRCTESDCSY-UHFFFAOYSA-M
Molecular formula: C8H15CaNO6S
Average molar mass: 293.35 g/mol
Monoisotopic mass: 293.0245992

Names & identifiers

Preferred name: Calcium 2-[(4-hydroxy-3,3-dimethyl-2-oxidobutanoyl)amino]ethanesulfonate
IUPAC: calcium 2-[(4-hydroxy-3,3-dimethyl-2-oxidobutanoyl)amino]ethanesulfonate

Names & synonyms

70916-31-3Calcium 2-(4-hydroxy-3,3-dimethyl-2-oxidobutanamido)ethanesulfonatecalcium 2-[(4-hydroxy-3,3-dimethyl-2-oxidobutanoyl)amino]ethanesulfonateDTXSID80276105Calcium 2-(4-hydroxy-3,3-dimethyl-2-oxidobutanamido)ethane-1-sulfonate

Database identifiers

CAS: 70916-31-3
PubChem CID: 111432
DTXSID: DTXSID80276105

Properties

Computed structural properties

Topological polar surface area: 138 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 318

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Compound notes

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