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Sacubitril sodium

CAT: 0127-BUP20879-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20879-01Size:5 mg
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CAS Number
149690-05-1
Synonyms
AHU 377 , LCZ696 , AHU377 , LCZ 696
MDL Number
MFCD32004488
Purity
=98%
Smiles
CCOC([C@H](C)C[C@H](NC(CCC([O-])=O)=O)CC1=CC=C(C2=CC=CC=C2)C=C1)=O.[Na+]

Chemical Information

Sacubitril sodium
CAS Number149690-05-1
PubChem CID23707568
IUPAC Namesodium 4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
Molecular FormulaC24H28NNaO5
Molecular Weight433.5
Topological Polar Surface Area95.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity556
SMILES
CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Na+]
InChI
InChI=1S/C24H29NO5.Na/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);/q;+1/p-1/t17-,21+;/m1./s1
InChIKey
RRTBVEJIZWGATF-JKSHRDEXSA-M
Chemical Structure
2D Structure
2D structure of Sacubitril sodium
CAS: 149690-05-1
CID: 23707568
Formula: C24H28NNaO5
MW: 433.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight433.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass433.18651728
Monoisotopic Mass433.18651728
Topological Polar Surface Area95.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity556
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes