[email protected]
CAS 1902708-44-4 β-Alanine, N-(4-methylbenzoyl)-N-propyl-, ethyl ester molecular structure lightbox
CAS RN: 1902708-44-4

β-Alanine, N-(4-methylbenzoyl)-N-propyl-, ethyl ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1902708-44-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1902708-44-4 / ethyl 3-[(4-methylbenzoyl)-propylamino]propanoate

Standard CAS: 1902708-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1902708-44-4
Multi CAS
No
Molecular Formula
C16H23NO3
Molecular Weight
277.360000
Exact Mass
277.167794
SMILES
CCCN(CCC(=O)OCC)C(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C16H23NO3/c1-4-11-17(12-10-15(18)20-5-2)16(19)14-8-6-13(3)7-9-14/h6-9H,4-5,10-12H2,1-3H3
InChIKey
OVIMESCMOSOEGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
78.62
TPSA
46.61

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us