Sacubitril hemicalcium salt

C₄₈H₅₆CaN₂O₁₀CAS 1369773-39-6861.06 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₄₈H₅₆CaN₂O₁₀
Molar mass: 861.06 g/mol
Exact mass: 860.3561 Da
logP: 4.29Crippen estimate
Polar surface area: 96.2 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 11
Stereocentres: R, S, R, Sin SMILES atom order

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]

InChIKey

SLERTBUHPREHKD-JKSHRDEXSA-N

InChI

InChI=1S/C24H29NO5.Ca/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/t17-,21+;/m1./s1

Weigh it out

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

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

Similar compounds

(2R,4S)-4-Amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride149690-12-052 % similar Sacubitril149709-62-648 % similar Sacubitril-valsartan936623-90-445 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-843 % similar Ethyl 2-benzylacetoacetate620-79-140 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-838 % similar Phenylalanine ethyl ester hydrochloride3182-93-237 % similar Phenylethyl 2-methylbutyrate24817-51-435 % similar

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

Elsewhere

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