CAS RN: 216439-76-8
(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250412 | 250mg / 1g / 5g / 10g / 25g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: SSC-103701
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Shanghai | Inquiry |
216439-76-8 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
Basic Information
CAS
216439-76-8
Multi CAS
No
Molecular Formula
C20H30BNO6
Molecular Weight
391.300000
Exact Mass
391.216618
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H30BNO6/c1-18(2,3)26-17(25)22-15(16(23)24)12-13-8-10-14(11-9-13)21-27-19(4,5)20(6,7)28-21/h8-11,15H,12H2,1-7H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKey
QEDPTINTWPOCHA-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.66
TPSA
94.09
LogP / Solubility
WLOGP
2.51
MLOGP
2.23
XLogP3
2.51
Consensus LogP
2.42
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
Yes
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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