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CAS 2055023-35-1 N-Boc-N-bis(PEG3-acid) molecular structure lightbox
CAS RN: 2055023-35-1

N-Boc-N-bis(PEG3-acid)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2055023-35-1
  • Purity/Analytical Methods: >99.0%
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2055023-35-1 / 3-[2-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 2055023-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055023-35-1
Multi CAS
No
Molecular Formula
C23H43NO12
Molecular Weight
525.600000
Exact Mass
525.278526
SMILES
CC(C)(C)OC(=O)N(CCOCCOCCOCCC(=O)O)CCOCCOCCOCCC(=O)O
InChI
InChI=1S/C23H43NO12/c1-23(2,3)36-22(29)24(6-10-32-14-18-34-16-12-30-8-4-20(25)26)7-11-33-15-19-35-17-13-31-9-5-21(27)28/h4-19H2,1-3H3,(H,25,26)(H,27,28)
InChIKey
HVRLCVIGYIBUGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
24
H-bond acceptors
10
H-bond donors
2
Molar refractivity
127.23
TPSA
159.52

LogP / Solubility

WLOGP
1.27
MLOGP
1.16
XLogP3
-0.8
Consensus LogP
0.54
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.01
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)
-5.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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