![CAS 179385-30-9 (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-(naphthalen-2-yl)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179385-30-9.gif)
CAS RN: 179385-30-9
(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-(naphthalen-2-yl)propanoic acid
- Product code: SSC-079917
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 |
179385-30-9 / (2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
Basic Information
CAS
179385-30-9
Multi CAS
No
Molecular Formula
C29H25NO4
Molecular Weight
451.500000
Exact Mass
451.178358
SMILES
CN([C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C29H25NO4/c1-30(27(28(31)32)17-19-14-15-20-8-2-3-9-21(20)16-19)29(33)34-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h2-16,26-27H,17-18H2,1H3,(H,31,32)/t27-/m1/s1
InChIKey
OVNHOSZZFGJIPG-HHHXNRCGSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
131.91
TPSA
66.84
LogP / Solubility
WLOGP
5.72
MLOGP
5.06
XLogP3
6.1
Consensus LogP
5.63
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
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)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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