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Cyclooctyne-O-amido-PEG3-PFP ester

CAT: 0013-GTR19222302-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222302-01Size:100 mg
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Description
This reagent is a non-cleavable, triethylene glycol (PEG3) linker featuring a cyclooctyne for bioorthogonal copper-free click chemistry and a pentafluorophenyl (PFP) ester for amine coupling. It is widely used in ADC research for constructing stable, site-specific conjugates in both in vitro and in vivo experimental settings.
CAS Number
2101206-33-9
Field of Research
Cell Biology
Smiles
Fc1c (F) c (F) c (OC (=O) CCOCCOCCOCCNC (=O) COC2CCCCCC#C2) c (F) c1F
Molecular Formula
C25H30F5NO7
Molecular Weight
551.507
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cyclooctyne-O-amido-PEG3-PFP ester
CAS Number2101206-33-9
PubChem CID129896975
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC25H30F5NO7
Molecular Weight551.5
XLogP3
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count38
Formal Charge0
Complexity764
SMILES
C1CCC#CC(CC1)OCC(=O)NCCOCCOCCOCCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C25H30F5NO7/c26-20-21(27)23(29)25(24(30)22(20)28)38-19(33)8-10-34-12-14-36-15-13-35-11-9-31-18(32)16-37-17-6-4-2-1-3-5-7-17/h17H,1-4,6,8-16H2,(H,31,32)
InChIKey
DKTLBPSOKZMVRO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyclooctyne-O-amido-PEG3-PFP ester
CAS: 2101206-33-9
CID: 129896975
Formula: C25H30F5NO7
MW: 551.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass551.19424311
Monoisotopic Mass551.19424311
Topological Polar Surface Area92.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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