CAS RN: 2055042-31-2
N-Boc-N-bis(PEG3-NHS ester)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260225 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2055042-31-2
- Purity/Analytical Methods: >99.0%
2055042-31-2 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2055042-31-2
Multi CAS
No
Molecular Formula
C31H49N3O16
Molecular Weight
719.700000
Exact Mass
719.311282
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)CCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C31H49N3O16/c1-31(2,3)48-30(41)32(10-14-44-18-22-46-20-16-42-12-8-28(39)49-33-24(35)4-5-25(33)36)11-15-45-19-23-47-21-17-43-13-9-29(40)50-34-26(37)6-7-27(34)38/h4-23H2,1-3H3
InChIKey
PQSUBGGFVYSVNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Fraction Csp3
0.77
Rotatable bonds
26
H-bond acceptors
16
Molar refractivity
166.31
TPSA
212.28
LogP / Solubility
WLOGP
0.32
MLOGP
0.34
XLogP3
-1.9
Consensus LogP
-0.41
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.72
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.88
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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