![CAS 2350078-91-8 Butanoic acid, 4-(1,1-dimethylethoxy)-3-[[(phenylmethoxy)carbonyl]amino]-, (3R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2350078-91-8.gif)
CAS RN: 2350078-91-8
Butanoic acid, 4-(1,1-dimethylethoxy)-3-[[(phenylmethoxy)carbonyl]amino]-, (3R)-
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.20260223 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2350078-91-8
- Purity/Analytical Methods: >99.0%
2350078-91-8 / 4-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxycarbonylamino)butanoic acid
Basic Information
CAS
2350078-91-8
Multi CAS
No
Molecular Formula
C16H23NO5
Molecular Weight
309.360000
Exact Mass
309.157623
SMILES
CC(C)(C)OCC(CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H23NO5/c1-16(2,3)22-11-13(9-14(18)19)17-15(20)21-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
RQYKDNXKJSUJDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.51
TPSA
84.86
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
1.8
Consensus LogP
2.22
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.78
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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