CAS RN: 3005-61-6
N-benzoyl-L-phenylalanine methyl ester
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.20260624 | 5g / 25g / 100g | Confirm by inquiry | Shandong, Hebei | Inquiry |
- Product code: starshine_CAS3005-61-6
- Purity/Analytical Methods: >99.0%
3005-61-6 / methyl 2-benzamido-3-phenylpropanoate
Basic Information
CAS
3005-61-6
Multi CAS
Yes
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
InChI
InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)
InChIKey
BRQQPHKRRCUYLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.86
TPSA
55.4
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.6
Consensus LogP
2.25
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89
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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