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N-Mal-N-bis (PEG2-C2-Boc)

CAT: 0804-HY-140576Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-140576Size:1 Each
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Description
N-Mal-N-bis (PEG2-C2-Boc) is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2100306-51-0
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/n-mal-n-bis-peg2-c2-boc.html
Solubility
10 mM in DMSO
Smiles
O=C(OC(C)(C)C)CCOCCOCCN(C(CCN1C(C=CC1=O)=O)=O)CCOCCOCCC(OC(C)(C)C)=O
Molecular Formula
C29H48N2O11
Molecular Weight
600.70
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]An S, et al. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

N-Mal-N-bis(PEG2-t-butyl ester)
CAS Number2100306-51-0
PubChem CID129009577
IUPAC Nametert-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
Molecular FormulaC29H48N2O11
Molecular Weight600.7
XLogP-0.1
Topological Polar Surface Area147
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count25
Heavy Atom Count42
Formal Charge0
Complexity844
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
Chemical Structure
2D Structure
2D structure of N-Mal-N-bis(PEG2-t-butyl ester)
CAS: 2100306-51-0
CID: 129009577
Formula: C29H48N2O11
MW: 600.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.7
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count25
Exact Mass600.32581035
Monoisotopic Mass600.32581035
Topological Polar Surface Area147 Ų
Heavy Atom Count42
Formal Charge0
Complexity844
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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