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Acid-PEG9-NHS ester

CAT: 0013-GTR19226778-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226778-02Size:500 mg
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Description
Acid-PEG9-NHS ester is a heterobifunctional PROTAC linker used to conjugate a target-binding ligand to an E3 ligase recruiter. Its hydrophilic PEG spacer is widely employed in both in vitro and in vivo PROTAC development to facilitate cellular uptake and optimize degradation activity.
CAS Number
1895916-27-4
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (O) CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC (=O) ON1C (=O) CCC1=O
Molecular Formula
C26H45NO15
Molecular Weight
611.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acid-PEG9-NHS ester
CAS Number1895916-27-4
PubChem CID77078183
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC26H45NO15
Molecular Weight611.6
XLogP-2.7
Topological Polar Surface Area184
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count32
Heavy Atom Count42
Formal Charge0
Complexity708
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C26H45NO15/c28-23-1-2-24(29)27(23)42-26(32)4-6-34-8-10-36-12-14-38-16-18-40-20-22-41-21-19-39-17-15-37-13-11-35-9-7-33-5-3-25(30)31/h1-22H2,(H,30,31)
InChIKey
BJOKQEMLFQBOQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acid-PEG9-NHS ester
CAS: 1895916-27-4
CID: 77078183
Formula: C26H45NO15
MW: 611.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.6
XLogP3-2.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count32
Exact Mass611.27891973
Monoisotopic Mass611.27891973
Topological Polar Surface Area184 Ų
Heavy Atom Count42
Formal Charge0
Complexity708
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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