![CAS 1203454-45-8 (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[2-(TRIFLUOROMETHYL)PHENYL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1203454-45-8.gif)
CAS RN: 1203454-45-8
(2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[2-(TRIFLUOROMETHYL)PHENYL]ACETIC 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.20260416 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-021192
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1203454-45-8 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
2-{[(tert-butoxy)carbonyl]amino}-2-[2-(trifluoromethyl)phenyl]acetic acid | 2-(((Tert-butoxy)carbonyl)amino)-2-(2-(trifluoromethyl)phenyl)acetic acid | RefChem:447035
Basic Information
CAS
1203454-45-8
Multi CAS
Yes
Molecular Formula
C14H16F3NO4
Molecular Weight
319.280000
Exact Mass
319.103142
SMILES
CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-6-4-5-7-9(8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKey
DHJLBUSFXBGSRT-JTQLQIEISA-N
Synonyms
2-{[(tert-butoxy)carbonyl]amino}-2-[2-(trifluoromethyl)phenyl]acetic acid
2-(((Tert-butoxy)carbonyl)amino)-2-(2-(trifluoromethyl)phenyl)acetic acid
RefChem:447035
103-190-4
2-((tert-Butoxycarbonyl)amino)-2-(2-(trifluoromethyl)phenyl)acetic acid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.19
TPSA
75.63
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
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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