![CAS 261380-31-8 (2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,5-DIFLUOROPHENYL)PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/261380-31-8.gif)
CAS RN: 261380-31-8
(2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,5-DIFLUOROPHENYL)PROPANOIC ACID
- Product code: SSC-123101
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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
261380-31-8 / (2R)-3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
261380-31-8
Multi CAS
No
Molecular Formula
C14H17F2NO4
Molecular Weight
301.290000
Exact Mass
301.112564
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=C(C=CC(=C1)F)F)C(=O)O
InChI
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-6-9(15)4-5-10(8)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
InChIKey
DYSZJZJRRBKIDS-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.86
TPSA
75.63
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.79
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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