Sacubitril calcium - ≥98%(HPLC) , CAS No.1369773-39-6

CAS: 1369773-39-6 Cat. No.: S288144 Molecular Weight: 430.52 PubChem CID: 92045585

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID601032228 | (1,1'-BIPHENYL)-4-PENTANOIC ACID, .GAMMA.-((3-CARBOXY-1-OXOPROPYL)AMINO)-.ALPHA.-METHYL-, 4-ETHYL ESTER, CALCIUM SALT (2:1), (.ALPHA.R,.GAMMA.S)- | Sacubitril calcium | calcium 4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxo

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID601032228 | (1, 1'-BIPHENYL)-4-PENTANOIC ACID, .GAMMA.-((3-CARBOXY-1-OXOPROPYL)AMINO)-.ALPHA.-METHYL-, 4-ETHYL ESTER, CALCIUM SALT (2:1), (.ALPHA.R, .GAMMA.S)- | Sacubitril calcium | calcium 4-(((2S, 4R)-1-([1, 1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxo

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Membrane metallo-endopeptidase (neprilysin) inhibitor prodrug. Increases ANF-induced natriuresis without affecting diuresis in rats. Sacubitril (AHU377) is a prodrug inhibitor of the membrane metallo-endopeptidase neprilysin. Sacubitril forms half of the

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Ca+2]
• IUPAC Name: calcium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
• InChIKey: DDLCKLBRBPYKQS-OXXXZDCLSA-L
• INCHI: 1S/2C24H29NO5.Ca/c2*1-3-30-24(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;/h2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;;+2/p-2/t2*17-,21+;/m11./s1
• Isomeric SMILES: CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Ca+2]
• PubChem CID: 92045585
• Molecular Weight: 430.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Gamma amino acids and derivatives Amphetamines and derivatives Fatty acid esters N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Carboxylic acid salts Carboxylic acid esters Organic calcium salts Carboxylic acids Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Biphenyl - Gamma amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Carboxamide group - Carboxylic acid ester - Carboxylic acid salt - Secondary carboxylic acid amide - Organic calcium salt - Carboxylic acid - Carboxylic acid derivative - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 43.05, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.61, Max Conc. mM: 20
• Sensitivity: Moisture sensitive.
• Molecular Weight: 861.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 22
• Exact Mass: 860.356 Da
• Monoisotopic Mass: 860.356 Da
• Topological Polar Surface Area: 191.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 544.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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