beta-Alanine, N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonoxy)butyl)-, calcium salt (1:1), (R)-
Basic information
- CAS
55816-28-9- Standard SMILES
CC(C)(COP(=O)([O-])O)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2]- InChIKey
GQSFAKGGGXTCJK-FJXQXJEOSA-L- Molecular formula
- C9H16CaNO8P
- Average molar mass
- 337.28 g/mol
- Monoisotopic mass
- 337.02394408
Names & identifiers
- Preferred name
- beta-Alanine, N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonoxy)butyl)-, calcium salt (1:1), (R)-
- IUPAC
- calcium 3-[[(2R)-2-hydroxy-4-[hydroxy(oxido)phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoate
Names & synonyms
Calcium 4-phosphopantothenate55816-28-9beta-Alanine, N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonoxy)butyl)-, calcium salt (1:1), (R)-DTXSID50204410RefChem:328915DTXCID50126901Calcium 3-{(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido}propanoate
Database identifiers
- CAS
55816-28-9- PubChem CID
- 41634
- DTXSID
DTXSID50204410
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 369
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…