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CAS 70324-66-2 H-ILE-PNA molecular structure lightbox
CAS RN: 70324-66-2

H-ILE-PNA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250817 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS70324-66-2
  • Purity/Analytical Methods: >99.0%
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70324-66-2 / (2S,3S)-2-amino-3-methyl-N-(4-nitrophenyl)pentanamide

Standard CAS: 70324-66-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70324-66-2
Multi CAS
Yes
Molecular Formula
C12H17N3O3
Molecular Weight
251.280000
Exact Mass
251.126991
InChI
InChI=1S/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-4-6-10(7-5-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/t8-,11-/m0/s1
InChIKey
NCCAUSZFESISCS-KWQFWETISA-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
2.5

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