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2R,4S-Sacubitril

CAT: 0804-HY-78847-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-78847-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2R,4S-Sacubitril is the impurity of Sacubitril. Sacubitril is approved by the Food and agent Administration for use in combination with valsartan for the treatment of patients with heart failure.
CAS Number
761373-05-1
UNSPSC
12352005
Hazard Statement
H302-H312-H332
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/2R,4S-Sacubitril.html
Purity
98.15
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
[H]N(C(CCC(O)=O)=O)[C@@H](CC(C=C1)=CC=C1C2=CC=CC=C2)C[C@@H](C(OCC)=O)C
Molecular Formula
C24H29NO5
Molecular Weight
411.49
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P363-P501
References & Citations
[1]Shi J, et al. Sacubitril Is Selectively Activated by Carboxylesterase 1 (CES1) in the Liver and the Activation Is Affected by CES1 Genetic Variation. Drug Metab Dispos. 2016 Apr;44 (4) :554-9.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Sacubitril, (2R,4S)-
CAS Number761373-05-1
PubChem CID9978992
IUPAC Name4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC24H29NO5
Molecular Weight411.5
XLogP3.7
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count30
Formal Charge0
Complexity550
SMILES
CCOC(=O)[C@@H](C)C[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
InChI
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
InChIKey
PYNXFZCZUAOOQC-LAUBAEHRSA-N
Chemical Structure
2D Structure
2D structure of Sacubitril, (2R,4S)-
CAS: 761373-05-1
CID: 9978992
Formula: C24H29NO5
MW: 411.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass411.20457303
Monoisotopic Mass411.20457303
Topological Polar Surface Area92.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity550
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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