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CAS 2086689-00-9 N-(Azido-PEG3)-N-bis(PEG1-t-butyl ester) molecular structure lightbox
CAS RN: 2086689-00-9

N-(Azido-PEG3)-N-bis(PEG1-t-butyl ester)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2086689-00-9
  • Purity/Analytical Methods: >99.0%
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2086689-00-9 / tert-butyl 3-[2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate

Standard CAS: 2086689-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086689-00-9
Multi CAS
No
Molecular Formula
C26H48N4O10
Molecular Weight
576.700000
Exact Mass
576.337044
SMILES
CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C26H48N4O10/c1-25(2,3)39-23(32)8-12-37-19-21(20-38-13-9-24(33)40-26(4,5)6)29-22(31)7-11-34-15-17-36-18-16-35-14-10-28-30-27/h21H,7-20H2,1-6H3,(H,29,31)
InChIKey
MFAWTCNLWLJEKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.88
Rotatable bonds
23
H-bond acceptors
11
H-bond donors
1
Molar refractivity
145.58
TPSA
176.61

LogP / Solubility

WLOGP
2.72
MLOGP
2.44
XLogP3
1.3
Consensus LogP
2.15
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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
Yes
Log Kp (skin permeation)
-4.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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