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CAS 63324-49-2 H-D-LEU-PNA molecular structure lightbox
CAS RN: 63324-49-2

H-D-LEU-PNA

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3 package records3 with current stock1 grade group
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Batchno.20260530 1g In stock Inquiry
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  • Product code: starshine_CAS63324-49-2
  • Purity/Analytical Methods: >99.0%
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63324-49-2 / 2-amino-4-methyl-N-(4-nitrophenyl)pentanamide

Standard CAS: 63324-49-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63324-49-2
Multi CAS
Yes
Molecular Formula
C12H17N3O3
Molecular Weight
251.280000
Exact Mass
251.126991
InChI
InChI=1S/C12H17N3O3/c1-8(2)7-11(13)12(16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11H,7,13H2,1-2H3,(H,14,16)/t11-/m1/s1
InChIKey
AXZJHDNQDSVIDR-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.16
TPSA
98.26

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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