CAS RN: 1228566-11-7
(S)-a-(Boc-amino)-4-(trifluoromethoxy)benzeneacetic acid
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.20250731 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1228566-11-7
- Purity/Analytical Methods: >99.0%
1228566-11-7 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
Basic Information
CAS
1228566-11-7
Multi CAS
No
Molecular Formula
C14H16F3NO5
Molecular Weight
335.280000
Exact Mass
335.098057
SMILES
CC(C)(C)OC(=O)N[C@@H](C1=CC=C(C=C1)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C14H16F3NO5/c1-13(2,3)23-12(21)18-10(11(19)20)8-4-6-9(7-5-8)22-14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKey
ACVWOMTWTVMAES-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.87
TPSA
84.86
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
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
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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