β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)

C₁₈H₃₄CaN₂O₁₁CAS 63409-48-3494.55 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₈H₃₄CaN₂O₁₁
Molar mass: 494.55 g/mol
Exact mass: 494.1789 Da
logP: -1.41Crippen estimate
Polar surface area: 141.8 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 6

Identifiers

CAS number

63409-48-3

SMILES

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

InChIKey

SYQWOQFFWAJNPD-UHFFFAOYSA-N

InChI

InChI=1S/C9H17NO5.Ca.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2

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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)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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