![CAS 1072902-75-0 N-ForMyl-L-isoleucine (1S)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]Methyl]dodecyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1072902-75-0.gif)
CAS RN: 1072902-75-0
N-ForMyl-L-isoleucine (1S)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]Methyl]dodecyl Ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1072902-75-0
- Purity/Analytical Methods: >99.0%
1072902-75-0 / [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S,3S)-2-formamido-3-methylpentanoate
L-Isoleucine Orlistat | Isoleucine orlistat, L- | OMDM-188
Basic Information
CAS
1072902-75-0
Multi CAS
Yes
Molecular Formula
C29H53NO5
Molecular Weight
495.700000
Exact Mass
495.392374
SMILES
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H]([C@@H](C)CC)NC=O
InChI
InChI=1S/C29H53NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t23-,24-,25-,26-,27-/m0/s1
InChIKey
CBHKWVNFZKJLIS-IRGGMKSGSA-N
Synonyms
L-Isoleucine Orlistat
Isoleucine orlistat, L-
OMDM-188
9P192EY8ZT
L-Isoleucine, N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
23
H-bond acceptors
5
H-bond donors
1
Molar refractivity
140.91
TPSA
81.7
LogP / Solubility
WLOGP
6.88
MLOGP
6.09
XLogP3
10
Consensus LogP
7.66
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.86
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
5
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