β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)
Properties
- Molecular formula
- C18H34CaN2O11
- Molar mass
- 494.55 g/mol
- Exact mass
- 494.1789 Da
- logP
- -1.41Crippen estimate
- Polar surface area
- 141.8 Ų
- H-bond donors / acceptors
- 4 / 4
- Rotatable bonds
- 6
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
63409-48-3SMILES
CC(C)(CO)C(O)C(=O)NCCC([O-])=O.CC(C)(CO)C(O)C(=O)NCCC([O-])=O.O.[Ca+2]InChI
The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.
Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
2 names
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate, (±)-
- β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), monohydrate
Work with β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
3-(2,2,2-Trimethylhydrazinium)propionate dihydrate86426-17-736 % similar
Calcium citrate tetrahydrate5785-44-432 % similar
Calcium β-hydroxy-β-methylbutyrate135236-72-532 % similar
Calcium lactate pentahydrate5743-47-532 % similar
Calcium butyrate5743-36-232 % similar
Calcium levulinate591-64-031 % similar
Sodium succinate hexahydrate6106-21-430 % similar
Meldonium76144-81-530 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.