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CAS 2055042-62-9 N-(Amino-PEG3)-N-bis(PEG3-t-butyl ester) HCl salt molecular structure lightbox
CAS RN: 2055042-62-9

N-(Amino-PEG3)-N-bis(PEG3-t-butyl ester) HCl salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250108 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055042-62-9
  • Purity/Analytical Methods: >99.0%
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2055042-62-9 / tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2055042-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055042-62-9
Multi CAS
No
Molecular Formula
C34H68N2O13
Molecular Weight
712.900000
Exact Mass
712.472140
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCN(CCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCN
InChI
InChI=1S/C34H68N2O13/c1-33(2,3)48-31(37)7-13-39-19-25-45-28-22-42-16-10-36(12-18-44-24-30-47-27-21-41-15-9-35)11-17-43-23-29-46-26-20-40-14-8-32(38)49-34(4,5)6/h7-30,35H2,1-6H3
InChIKey
DTRLMBLMSQXPOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.94
Rotatable bonds
35
H-bond acceptors
15
H-bond donors
1
Molar refractivity
183.79
TPSA
164.93

LogP / Solubility

WLOGP
1.86
MLOGP
1.7
XLogP3
-0.4
Consensus LogP
1.05
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
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)
-5.75

Drug-likeness / Medicinal Chemistry

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

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