![CAS 2002450-83-9 L-Phenylalanine, 3-chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-fluoro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2002450-83-9.png)
CAS RN: 2002450-83-9
L-Phenylalanine, 3-chloro-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-fluoro-
- Product code: SSC-094263
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 | Beijing | Inquiry |
2002450-83-9 / (2S)-3-(3-chloro-2-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
2002450-83-9
Multi CAS
No
Molecular Formula
C24H19ClFNO4
Molecular Weight
439.900000
Exact Mass
439.098664
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=C(C(=CC=C4)Cl)F)C(=O)O
InChI
InChI=1S/C24H19ClFNO4/c25-20-11-5-6-14(22(20)26)12-21(23(28)29)27-24(30)31-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19,21H,12-13H2,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKey
LVFTVHNOGLZMGL-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.74
TPSA
75.63
LogP / Solubility
WLOGP
5.01
MLOGP
4.44
XLogP3
5.4
Consensus LogP
4.95
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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