![CAS 878408-63-0 (2S)-3-(4-{[(2,2-dimethylpropoxy)sulfonyl]oxy}phenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/878408-63-0.gif)
CAS RN: 878408-63-0
(2S)-3-(4-{[(2,2-dimethylpropoxy)sulfonyl]oxy}phenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251225 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-198178
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 | Shenzhen | Inquiry |
878408-63-0 / (2S)-3-[4-(2,2-dimethylpropoxysulfonyloxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
878408-63-0
Multi CAS
Yes
Molecular Formula
C29H31NO8S
Molecular Weight
553.600000
Exact Mass
553.177038
InChI
InChI=1S/C29H31NO8S/c1-29(2,3)18-37-39(34,35)38-20-14-12-19(13-15-20)16-26(27(31)32)30-28(33)36-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,30,33)(H,31,32)/t26-/m0/s1
InChIKey
NEDCKHYXODZAAR-SANMLTNESA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
144.73
TPSA
128.23
LogP / Solubility
WLOGP
4.91
MLOGP
4.36
XLogP3
6
Consensus LogP
5.09
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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