Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-

C₁₂H₁₈CaO₆CAS 51828-96-7298.35 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₂H₁₈CaO₆
Molar mass: 298.35 g/mol
Exact mass: 298.0729 Da
logP: 0.31Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

51828-96-7

SMILES

CC[C@H](C)C(=O)C([O-])=O.CC[C@H](C)C(=O)C([O-])=O.[Ca+2]

InChIKey

PJSMJIFOGLEATM-WCCKRBBISA-N

InChI

InChI=1S/C6H10O3.Ca/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/t4-;/m0./s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (3S)-
Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (S)-

Work with Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-

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

α-Ketovaline calcium salt51828-94-557 % similar (±)-3-Methyl-2-oxovaleric acid1460-34-048 % similar Sodium 3-methyl-2-oxobutanoate3715-29-542 % similar (±)-Methyl 2-methylbutanoate868-57-541 % similar Calcium oxalate (1:1)563-72-441 % similar 3-Methyl-2-pentanone565-61-741 % similar 2-Methylbutanoic acid116-53-039 % similar (+)-2-Methylbutanoic acid1730-91-239 % similar

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

Same formula

Calcium α-ketoisocaproate51828-95-6 Calcium 3-methyl-2-oxopentanoate66872-75-1

Elsewhere

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