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CAS 2100306-51-0 N-Mal-N-bis(PEG2-t-butyl ester) molecular structure lightbox
CAS RN: 2100306-51-0

N-Mal-N-bis(PEG2-t-butyl ester)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2100306-51-0
  • Purity/Analytical Methods: >99.0%
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2100306-51-0 / tert-butyl 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate

Standard CAS: 2100306-51-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2100306-51-0
Multi CAS
No
Molecular Formula
C29H48N2O11
Molecular Weight
600.700000
Exact Mass
600.325810
SMILES
CC(C)(C)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O
InChI
InChI=1S/C29H48N2O11/c1-28(2,3)41-26(35)10-15-37-19-21-39-17-13-30(23(32)9-12-31-24(33)7-8-25(31)34)14-18-40-22-20-38-16-11-27(36)42-29(4,5)6/h7-8H,9-22H2,1-6H3
InChIKey
RNNUCUOOBIVTED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.76
Rotatable bonds
21
H-bond acceptors
11
Molar refractivity
151.26
TPSA
147.21

LogP / Solubility

WLOGP
1.66
MLOGP
1.51
XLogP3
-0.1
Consensus LogP
1.02
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.46
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)
-5.21

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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