(R)-Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate hydrate

calcium;bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate);hydrate

Also Known As: Prestwick_821|DL-Pantothenic Acid Calcium Salt|DL-Pantothenic acid hemicalcium salt|Pantothenic acid calcium salt monohydrate|(R)-Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate hydrate|Calcium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate hydrate|calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]propanoate hydrate|calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate hydrate|calcium 3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate hydrate|I(2)-Alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, calcium salt, hydrate (2:1:1)

Molecular Formula	C18H34CaN2O11
Molecular Weight	494.17886 g/mol
LogP	-5.9615
Topological Polar Surface Area	250.88 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	10
Rotatable Bonds	12
Exact Mass	494.17886
Monoisotopic Mass	494.17886
Heavy Atoms	32
Complexity	535.2732

Chemical Identifiers

CAS Number	331748-07-3
SMILES	CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.O.[Ca+2]