[email protected]
CAS 136897-50-2 D-Alanine, N-[(9Z)-1-oxo-9-octadecen-1-yl]- molecular structure lightbox
CAS RN: 136897-50-2

D-Alanine, N-[(9Z)-1-oxo-9-octadecen-1-yl]-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS136897-50-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

136897-50-2 / (2R)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid

Standard CAS: 136897-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136897-50-2
Multi CAS
No
Molecular Formula
C21H39NO3
Molecular Weight
353.500000
Exact Mass
353.292994
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)C(=O)O
InChI
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h10-11,19H,3-9,12-18H2,1-2H3,(H,22,23)(H,24,25)/b11-10-/t19-/m1/s1
InChIKey
CHQZBIVWDKADIA-OEIFXAAASA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.81
Rotatable bonds
17
H-bond acceptors
2
H-bond donors
2
Molar refractivity
104.69
TPSA
66.4

LogP / Solubility

WLOGP
5.61
MLOGP
4.96
XLogP3
7
Consensus LogP
5.86
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us