![CAS 158066-12-7 2-(2′-(((Tert-Butoxycarbonyl)Amino)Methyl)-[1,1′-Biphenyl]-2-Yl)Acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/158066-12-7.gif)
CAS RN: 158066-12-7
2-(2′-(((Tert-Butoxycarbonyl)Amino)Methyl)-[1,1′-Biphenyl]-2-Yl)Acetic 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.20250830 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS158066-12-7
- Purity/Analytical Methods: >99.0%
158066-12-7 / 2-[2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetic acid
Basic Information
CAS
158066-12-7
Multi CAS
No
Molecular Formula
C20H23NO4
Molecular Weight
341.400000
Exact Mass
341.162708
SMILES
CC(C)(C)OC(=O)NCC1=CC=CC=C1C2=CC=CC=C2CC(=O)O
InChI
InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-13-15-9-5-7-11-17(15)16-10-6-4-8-14(16)12-18(22)23/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,23)
InChIKey
UEVUNDDVGXRWKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
96.29
TPSA
75.63
LogP / Solubility
WLOGP
4.01
MLOGP
3.54
XLogP3
3.5
Consensus LogP
3.68
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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