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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...
View on PubChemRaw 3D data
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

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