![CAS 266999-35-3 (2S)-2-[(t-butoxycarbonyl) amino]-3-[4-(dihydroxyboranyl) phenyl] propionic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/266999-35-3.gif)
CAS RN: 266999-35-3
(2S)-2-[(t-butoxycarbonyl) amino]-3-[4-(dihydroxyboranyl) phenyl] propionic 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 | Inquiry |
|---|---|---|---|---|
| Batchno.20251218 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS266999-35-3
- Purity/Analytical Methods: >99.0%
266999-35-3 / 3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
266999-35-3
Multi CAS
No
Molecular Formula
C14H20BNO6
Molecular Weight
309.120000
Exact Mass
309.138368
SMILES
B(C1=CC=C(C=C1)CC(C(=O)O)NC(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C14H20BNO6/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)15(20)21/h4-7,11,20-21H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
SGRRXMOSJYUMBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
80.77
TPSA
116.09
LogP / Solubility
WLOGP
-0.11
MLOGP
-0.09
XLogP3
-0.11
Consensus LogP
-0.1
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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