CAS RN: 553643-51-9
a-(Fmoc-amino)tetrahydro-2H-pyran-4-acetic acid
- Product code: SSC-163247
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 |
553643-51-9 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(oxan-4-yl)acetic acid
Basic Information
CAS
553643-51-9
Multi CAS
No
Molecular Formula
C22H23NO5
Molecular Weight
381.400000
Exact Mass
381.157623
InChI
InChI=1S/C22H23NO5/c24-21(25)20(14-9-11-27-12-10-14)23-22(26)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
InChIKey
WNRMJMFKNFPDFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
103.17
TPSA
84.86
LogP / Solubility
WLOGP
3.4
MLOGP
3.02
XLogP3
3.3
Consensus LogP
3.24
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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)
-2.63
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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