CAS RN: 1901822-79-4
β-Alanine, N-butyl-N-(3-methylbenzoyl)-, ethyl ester
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.20250805 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1901822-79-4
- Purity/Analytical Methods: >99.0%
1901822-79-4 / ethyl 3-[butyl-(3-methylbenzoyl)amino]propanoate
Basic Information
CAS
1901822-79-4
Multi CAS
No
Molecular Formula
C17H25NO3
Molecular Weight
291.400000
Exact Mass
291.183444
SMILES
CCCCN(CCC(=O)OCC)C(=O)C1=CC=CC(=C1)C
InChI
InChI=1S/C17H25NO3/c1-4-6-11-18(12-10-16(19)21-5-2)17(20)15-9-7-8-14(3)13-15/h7-9,13H,4-6,10-12H2,1-3H3
InChIKey
IBEWGODYJVEMJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
83.24
TPSA
46.61
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
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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