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Methyltetrazine-PEG4-NH-Boc

CAT: 0804-HY-141279-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141279-01Size:5 mg
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Description
Methyltetrazine-PEG4-NH-Boc is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Methyltetrazine-PEG4-NH-Boc is a click chemistry reagent, it contains a Tetrazine group that can undergo an inverse electron demand Diels-Alder reaction (iEDDA) with molecules containing TCO groups.
CAS Number
2194563-84-1
UNSPSC
12352005
Hazard Statement
H315-H319-H335
Target
PROTAC Linkers
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Solubility
10 mM in DMSO
Smiles
O=C(OC(C)(C)C)NCCOCCOCCOCCOC1=CC=C(C2=NN=C(C)N=N2)C=C1
Molecular Formula
C22H33N5O6
Molecular Weight
463.53
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-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

Methyltetrazine-PEG4-NH-Boc
CAS Number2194563-84-1
PubChem CID132451873
IUPAC Nametert-butyl N-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
Molecular FormulaC22H33N5O6
Molecular Weight463.5
XLogP0.9
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count33
Formal Charge0
Complexity520
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C22H33N5O6/c1-17-24-26-20(27-25-17)18-5-7-19(8-6-18)32-16-15-31-14-13-30-12-11-29-10-9-23-21(28)33-22(2,3)4/h5-8H,9-16H2,1-4H3,(H,23,28)
InChIKey
KFLIPLCSHYXBRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyltetrazine-PEG4-NH-Boc
CAS: 2194563-84-1
CID: 132451873
Formula: C22H33N5O6
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass463.24308379
Monoisotopic Mass463.24308379
Topological Polar Surface Area127 Ų
Heavy Atom Count33
Formal Charge0
Complexity520
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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Alternative Products

CatalogName
MBS5771208Methyltetrazine-PEG4-NH-Boc
T16216N- (Boc-PEG4) -NH-PEG4-NH-Boc
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MBS5771204Methyltetrazine-PEG24-NH-Boc
T16658-01Boc-NH-PEG4
T18352-01Methyltetrazine-PEG4-SS-PEG4-methyltetrazine
T39602-01Boc-NH-PEG4-C2-Boc
BA2522-5000Boc-NH-PEG4-CH2COOH
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