![CAS 911813-90-6 (2S,3R)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/911813-90-6.gif)
CAS RN: 911813-90-6
(2S,3R)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260116 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS911813-90-6
- Purity/Analytical Methods: >99.0%
911813-90-6 / (2S,3R)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoic acid
Basic Information
CAS
911813-90-6
Multi CAS
Yes
Molecular Formula
C26H51N3O5
Molecular Weight
485.700000
Exact Mass
485.382872
InChI
InChI=1S/C26H51N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23(31)28-22(18-16-17-20-27)25(32)29-24(21(2)30)26(33)34/h21-22,24,30H,3-20,27H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t21-,22+,24+/m1/s1
InChIKey
FGSPQNZCLMWQAS-GPXNEJASSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.88
Rotatable bonds
23
H-bond acceptors
5
H-bond donors
5
Molar refractivity
136.4
TPSA
141.75
LogP / Solubility
WLOGP
4.03
MLOGP
3.58
XLogP3
3.5
Consensus LogP
3.7
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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