CAS RN: 269078-81-1
(R,S)-Fmoc-3-amino-3-(2-naphthyl)-propionic acid
- Product code: SSC-125334
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
269078-81-1 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-ylpropanoic acid
Basic Information
CAS
269078-81-1
Multi CAS
No
Molecular Formula
C28H23NO4
Molecular Weight
437.500000
Exact Mass
437.162708
SMILES
C1=CC=C2C=C(C=CC2=C1)C(CC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C28H23NO4/c30-27(31)16-26(20-14-13-18-7-1-2-8-19(18)15-20)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)
InChIKey
WMWTTXWFWZKELH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
127.15
TPSA
75.63
LogP / Solubility
WLOGP
5.89
MLOGP
5.22
XLogP3
5.3
Consensus LogP
5.47
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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