CAS RN: 270065-75-3
FMOC-(S)-3-AMINO-4-(2-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID
- Product code: SSC-125566
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
270065-75-3 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]butanoic acid
Basic Information
CAS
270065-75-3
Multi CAS
No
Molecular Formula
C26H22F3NO4
Molecular Weight
469.500000
Exact Mass
469.150093
SMILES
C1=CC=C(C(=C1)C[C@@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(F)(F)F
InChI
InChI=1S/C26H22F3NO4/c27-26(28,29)23-12-6-1-7-16(23)13-17(14-24(31)32)30-25(33)34-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,30,33)(H,31,32)/t17-/m0/s1
InChIKey
AMHLUOQJPWBMSQ-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
119.39
TPSA
75.63
LogP / Solubility
WLOGP
5.63
MLOGP
4.99
XLogP3
5.5
Consensus LogP
5.37
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
BOC-(S)-3-AMINO-4-(3-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID
- CAS RN: 270065-77-5
- Product Code: SSC-125567
-
FMOC-(S)-3-AMINO-4-(3-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID
- CAS RN: 270065-78-6
- Product Code: SSC-125568
-
BOC-(S)-3-AMINO-4-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID
- CAS RN: 270065-80-0
- Product Code: SSC-125569
-
FMOC-(S)-3-AMINO-4-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID
- CAS RN: 270065-81-1
- Product Code: SSC-125570
-
BOC-(S)-3-AMINO-4-(3-CYANO-PHENYL)-BUTYRIC ACID
- CAS RN: 270065-86-6
- Product Code: SSC-125571
-
FMOC-(S)-3-AMINO-4-(3-CYANO-PHENYL)-BUTYRIC ACID
- CAS RN: 270065-87-7
- Product Code: SSC-125572
