chempirical

Aspartic acid calcium salt (2:1)

C4H5CaNO4CAS 39162-75-9171.16 g/mol

Open in Covalent MOL file
NH2O−OO−OCa2+
Carboxylic acidPrimary amine

Properties

Molecular formula
C4H5CaNO4
Molar mass
171.16 g/mol
Exact mass
170.9844 Da
logP
-1.51Crippen estimate
Polar surface area
100.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
39162-75-9
SMILES
N[C@@H](CC([O-])=O)C([O-])=O.[Ca+2]
InChIKey
GYUKEMYHXWICKF-DKWTVANSSA-N
InChI
InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/t2-;/m0./s1

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Names and synonyms

3 names
  • L-Aspartic acid, calcium salt (2:1)
  • L-Aspartic acid calcium salt
  • Calcium diaspartate

Work with Aspartic acid calcium salt (2:1)

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

Magnesium hydrogen aspartate2068-80-679 % similar Magnesium aspartate tetrahydrate7018-07-771 % similar Potassium magnesium hydrogen DL-aspartate8076-65-158 % similar Calcium malate17482-42-756 % similar Zinc L-aspartate36393-20-155 % similar Monopotassium aspartate1115-63-549 % similar Potassium L-aspartate14007-45-549 % similar Monosodium aspartate3792-50-549 % similar

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

Same formula

Calcium L-aspartate21059-46-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook