![CAS 1410792-22-1 (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(3-fluorophenyl)-2-methylpropanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1410792-22-1.gif)
CAS RN: 1410792-22-1
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(3-fluorophenyl)-2-methylpropanoic acid
- Product code: SSC-051557
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 | Hong Kong | Inquiry |
1410792-22-1 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
Basic Information
CAS
1410792-22-1
Multi CAS
No
Molecular Formula
C25H22FNO4
Molecular Weight
419.400000
Exact Mass
419.153286
SMILES
C[C@](CC1=CC(=CC=C1)F)(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C25H22FNO4/c1-25(23(28)29,14-16-7-6-8-17(26)13-16)27-24(30)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22H,14-15H2,1H3,(H,27,30)(H,28,29)/t25-/m0/s1
InChIKey
YEBXKZJYYWUHHK-VWLOTQADSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.35
TPSA
75.63
LogP / Solubility
WLOGP
4.75
MLOGP
4.21
XLogP3
4.9
Consensus LogP
4.62
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
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)
-1.91
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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