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CAS 27167-48-2 2-(decanamido)propanoic acid molecular structure lightbox
CAS RN: 27167-48-2

2-(decanamido)propanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27167-48-2
  • Purity/Analytical Methods: >99.0%
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27167-48-2 / (2S)-2-(decanoylamino)propanoic acid

Standard CAS: 27167-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27167-48-2
Multi CAS
No
Molecular Formula
C13H25NO3
Molecular Weight
243.340000
Exact Mass
243.183444
SMILES
CCCCCCCCCC(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
KMJDEJIZLJQIQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.85
TPSA
66.4

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
3.6
Consensus LogP
2.91
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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