Sacubitril hemicalcium salt

C48H56CaN2O10CAS 1369773-39-6861.06 g/mol

Open in Covalent MOL file
OOHNOO−OOOHNOO−OCa2+
Carboxylic acidEster

Properties

Molecular formula
C48H56CaN2O10
Molar mass
861.06 g/mol
Exact mass
860.3561 Da
logP
4.29Crippen estimate
Polar surface area
96.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
11
Stereocentres
R, S, R, 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
1369773-39-6
SMILES
CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC([O-])=O.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC([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

2 names
  • [1,1′-Biphenyl]-4-pentanoic acid, γ-[(3-carboxy-1-oxopropyl)amino]-α-methyl-, 4-ethyl ester, calcium salt (2:1), (αR,γS)-
  • Sacubitril hemicalcium

Work with Sacubitril hemicalcium salt

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.

Sacubitril149709-62-6Free acid Sacubitril-valsartan936623-90-4Salt

Similar compounds

(2R,4S)-4-Amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride149690-12-052 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-843 % similar Ethyl alpha-benzylacetoacetate620-79-140 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-838 % similar Phenylalanine ethyl ester hydrochloride3182-93-237 % similar H-D-Phe-oet hcl63060-94-637 % similar Phenylethyl 2-methylbutyrate24817-51-435 % similar Ethyl D-(-)-pyroglutamate68766-96-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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