CAS RN: 501015-17-4
(R)-BOC-2-(TRIFLUOROMETHYL)-BETA-PHE-OH
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.20260523 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS501015-17-4
- Purity/Analytical Methods: >99.0%
501015-17-4 / (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
Basic Information
CAS
501015-17-4
Multi CAS
Yes
Molecular Formula
C15F3H18NO4
Molecular Weight
333.300000
Exact Mass
333.118793
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChIKey
DYZRXQICSTZZKP-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.81
TPSA
75.63
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
2.8
Consensus LogP
3.29
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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