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CAS 2086689-01-0 N-(Azido-PEG2)-N-Boc-PEG3-acid molecular structure lightbox
CAS RN: 2086689-01-0

N-(Azido-PEG2)-N-Boc-PEG3-acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250702 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2086689-01-0
  • Purity/Analytical Methods: >99.0%
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2086689-01-0 / 3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2086689-01-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086689-01-0
Multi CAS
No
Molecular Formula
C20H38N4O9
Molecular Weight
478.500000
Exact Mass
478.263879
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCN=[N+]=[N-])CCOCCOCCOCCC(=O)O
InChI
InChI=1S/C20H38N4O9/c1-20(2,3)33-19(27)24(6-10-30-14-13-29-9-5-22-23-21)7-11-31-15-17-32-16-12-28-8-4-18(25)26/h4-17H2,1-3H3,(H,25,26)
InChIKey
NNNACCUYHDGKHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.9
Rotatable bonds
21
H-bond acceptors
9
H-bond donors
1
Molar refractivity
118.17
TPSA
161.75

LogP / Solubility

WLOGP
2.09
MLOGP
1.87
XLogP3
0.8
Consensus LogP
1.59
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-4.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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