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CAS 2389-46-0 BOC-LYS(Z)-ONP molecular structure lightbox
CAS RN: 2389-46-0

BOC-LYS(Z)-ONP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2389-46-0
  • Purity/Analytical Methods: >99.0%
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2389-46-0 / (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

Standard CAS: 2389-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2389-46-0
Multi CAS
No
Molecular Formula
C25H31N3O8
Molecular Weight
501.500000
Exact Mass
501.211115
SMILES
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C25H31N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
InChIKey
FZHFJIODNQYXRK-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
2
Molar refractivity
130.37
TPSA
146.1

LogP / Solubility

WLOGP
4.49
MLOGP
3.99
XLogP3
4.6
Consensus LogP
4.36
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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