Aspartic acid calcium salt (2:1)

C8H12CaN2O8CAS 39162-75-9304.27 g/mol

Open in Covalent MOL file
NH2O−OO−ONH2OOHOHOCa2+
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H12CaN2O8
Molar mass
304.27 g/mol
Exact mass
304.0220 Da
logP
-1.51Crippen estimate
Polar surface area
100.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
39162-75-9
SMILES
N[C@@H](CC([O-])=O)C([O-])=O.N[C@@H](CC(=O)O)C(=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.

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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

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.

Aspartic acid56-84-8Free acid Polyaspartic acid25608-40-6Free acid L-Aspartic acid6899-03-2Free acid (+-)-Aspartic acid617-45-8Free acid, stereo not defined D-Aspartic acid1783-96-6Free acid, enantiomer Zinc L-aspartate36393-20-1Salt Potassium magnesium hydrogen DL-aspartate8076-65-1Salt, stereo not defined Monopotassium aspartate1115-63-5Salt Ornithine aspartate3230-94-2Salt Arginine aspartate7675-83-4Salt L-Lysine-L-aspartate27348-32-9Salt Monosodium aspartate3792-50-5Salt

Similar compounds

Calcium malate17482-42-744 % similar Monosodium glutamate142-47-243 % similar Monopotassium glutamate19473-49-543 % similar Monosodium DL-glutamate32221-81-143 % similar Poly(L-glutamic acid)25513-46-642 % similar Glutamic acid56-86-042 % similar Glutamic acid617-65-242 % similar (-)-Glutamic acid6893-26-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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