CAS RN: 169158-01-4
(S)-Ethyl 2-((Tert-Butoxycarbonyl)Amino)-3-(4-(((Trifluoromethyl)Sulfonyl)Oxy)Phenyl)Propanoate
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.20250325 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS169158-01-4
- Purity/Analytical Methods: >99.0%
169158-01-4 / ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
Basic Information
CAS
169158-01-4
Multi CAS
No
Molecular Formula
C17H22F3NO7S
Molecular Weight
441.400000
Exact Mass
441.106908
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H22F3NO7S/c1-5-26-14(22)13(21-15(23)27-16(2,3)4)10-11-6-8-12(9-7-11)28-29(24,25)17(18,19)20/h6-9,13H,5,10H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKey
YSLASSAESKIUFG-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.54
TPSA
108
LogP / Solubility
WLOGP
2.91
MLOGP
2.59
XLogP3
4
Consensus LogP
3.17
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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