CAS RN: 19746-40-8
AC-LEU-PNA
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.20260226 | 50mg / 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS19746-40-8
- Purity/Analytical Methods: >99.0%
19746-40-8 / (2S)-2-acetamido-4-methyl-N-(4-nitrophenyl)pentanamide
Basic Information
CAS
19746-40-8
Multi CAS
No
Molecular Formula
C14H19N3O4
Molecular Weight
293.320000
Exact Mass
293.137556
SMILES
CC(C)C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C14H19N3O4/c1-9(2)8-13(15-10(3)18)14(19)16-11-4-6-12(7-5-11)17(20)21/h4-7,9,13H,8H2,1-3H3,(H,15,18)(H,16,19)/t13-/m0/s1
InChIKey
SLJKQHDBYBGOMH-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.79
TPSA
101.34
LogP / Solubility
WLOGP
2.08
MLOGP
1.85
XLogP3
1.5
Consensus LogP
1.81
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Purity/Analytical method: >99.0%
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