CAS RN: 2197159-36-5
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
- Product code: SSC-105671
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: >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 |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
2197159-36-5 / (2S)-4-(4,4-difluoropiperidin-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Basic Information
CAS
2197159-36-5
Multi CAS
No
Molecular Formula
C24H26F2N2O4
Molecular Weight
444.500000
Exact Mass
444.186064
SMILES
C1CN(CCC1(F)F)CC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C24H26F2N2O4/c25-24(26)10-13-28(14-11-24)12-9-21(22(29)30)27-23(31)32-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20-21H,9-15H2,(H,27,31)(H,29,30)/t21-/m0/s1
InChIKey
DNHCMNBLPFTCRY-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.87
TPSA
78.87
LogP / Solubility
WLOGP
4.1
MLOGP
3.64
XLogP3
2
Consensus LogP
3.25
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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