2R，4S-Sacubitril - ≥98% , CAS No.761373-05-1

CAS: 761373-05-1 Cat. No.: R768895 Molecular Weight: 411.49

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2R,4S-Sacubitril is an impurity of Sacubitri. The FDA approved Sacubitril in combination with valsartan for the treatment of patients suffering from heart failure.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
• InChIKey: PYNXFZCZUAOOQC-LAUBAEHRSA-N
• INCHI: 1S/C24H29NO5/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+/m0/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
• Molecular Weight: 411.49

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 esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Gamma amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Fatty amide - N-acyl-amine - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - 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

• Molecular Weight: 411.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 411.205 Da
• Monoisotopic Mass: 411.205 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1