CAS RN: 1310680-29-5
(R)-Boc-3-amino-4,4,4-trifluoro-butyric 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.20260220 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1310680-29-5
- Purity/Analytical Methods: >99.0%
1310680-29-5 / (3R)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Basic Information
CAS
1310680-29-5
Multi CAS
No
Molecular Formula
C9H14F3NO4
Molecular Weight
257.210000
Exact Mass
257.087492
SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(F)(F)F
InChI
InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-5(4-6(14)15)9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)/t5-/m1/s1
InChIKey
DIEZKLWJBOJOBE-RXMQYKEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.47
TPSA
75.63
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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