CAS RN: 1227311-10-5
(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-(4-cyano-2,6-dimethylphenyl)propanoate
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.20250321 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-025907
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 |
1227311-10-5 / methyl (2S)-3-(4-cyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Basic Information
CAS
1227311-10-5
Multi CAS
No
Molecular Formula
C18H24N2O4
Molecular Weight
332.400000
Exact Mass
332.173607
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)C)C#N
InChI
InChI=1S/C18H24N2O4/c1-11-7-13(10-19)8-12(2)14(11)9-15(16(21)23-6)20-17(22)24-18(3,4)5/h7-8,15H,9H2,1-6H3,(H,20,22)/t15-/m0/s1
InChIKey
HYORTKXZQBJJBT-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.51
TPSA
88.42
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
3.3
Consensus LogP
2.85
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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