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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2171246-67-4 / (2S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
2171246-67-4
Multi CAS
No
Molecular Formula
C23H24N2O5
Molecular Weight
408.400000
Exact Mass
408.168522
SMILES
C1C[C@H](N(C1)C(=O)CCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C23H24N2O5/c26-21(25-13-5-10-20(25)22(27)28)11-12-24-23(29)30-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,19-20H,5,10-14H2,(H,24,29)(H,27,28)/t20-/m0/s1
InChIKey
CMHMPGGPDZCPKV-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
110.06
TPSA
95.94
LogP / Solubility
WLOGP
2.99
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.75
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble
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)
-3.09
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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