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CAS 149709-63-7 LCZ 696 Impurity C molecular structure lightbox
CAS RN: 149709-63-7

LCZ 696 Impurity C

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250326 5mg Out of stock 8-10 business days Inquiry
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Batchno.20260316 1mg In stock Shanghai, Shandong Inquiry
Batchno.20250216 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS149709-63-7
  • Purity/Analytical Methods: >99.0%
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149709-63-7 / 4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 149709-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149709-63-7
Multi CAS
No
Molecular Formula
C24H29NO5
Molecular Weight
411.500000
Exact Mass
411.204573
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

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.8
TPSA
92.7

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
3.7
Consensus LogP
3.65
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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