![CAS 204321-85-7 L-Proline, 1-benzoyl-4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (4S)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/204321-85-7.gif)
CAS RN: 204321-85-7
L-Proline, 1-benzoyl-4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (4S)- (9CI)
- Product code: SSC-096120
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 |
204321-85-7 / (2S,4S)-1-benzoyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
Basic Information
CAS
204321-85-7
Multi CAS
No
Molecular Formula
C27H24N2O5
Molecular Weight
456.500000
Exact Mass
456.168522
SMILES
C1[C@@H](CN([C@@H]1C(=O)O)C(=O)C2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C27H24N2O5/c30-25(17-8-2-1-3-9-17)29-15-18(14-24(29)26(31)32)28-27(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,33)(H,31,32)/t18-,24-/m0/s1
InChIKey
YTWZZGPYBGALGM-UUOWRZLLSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
125.51
TPSA
95.94
LogP / Solubility
WLOGP
3.89
MLOGP
3.46
XLogP3
4
Consensus LogP
3.78
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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