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(2S,4S)-Sacubitril

CAT: 0572-TRC-S080915-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S080915-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
149709-63-7
Synonyms
[S-(R*,R*)]-γ-[(3-Carboxy-1-oxopropyl)amino]-α-methyl-[1,1’-biphenyl]-4-pentanoic Acid Ethyl Ester; Sacubitril-(2S,4S) Isomer; 4-(((2S,4S)-1-([1,1’-Biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic Acid;4-(((2S,4S)-1-([1,1'-Biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid;(4-(((2S,4S)-1-([1,1'-Biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoic acid)
Hazard Statement
Causes skin irritation.
Smiles
CCOC(=O)C(C)C[C@@H](Cc1ccc(cc1)c2ccccc2)\N=C(/O)\CCC(=O)O
Molecular Formula
C24 H29 N O5
Molecular Weight
411.49
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
Additionnal Information
IUPAC name: (4Z)-4-[(1S)-4-ethoxy-3-methyl-4-oxo-1-[(4-phenylphenyl)methyl]butyl]imino-4-hydroxy-butanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

alpha-Ethyl (alphaS,gammaS)-gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl(1,1'-biphenyl)-4-pentanoate
CAS Number149709-63-7
PubChem CID122172973
IUPAC Name4-[[(2S,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-UWJYYQICSA-N
Chemical Structure
2D Structure
2D structure of alpha-Ethyl (alphaS,gammaS)-gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl(1,1'-biphenyl)-4-pentanoate
CAS: 149709-63-7
CID: 122172973
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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