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Biotin-PEG3-NHS ester

CAT: 0804-HY-130291-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130291-01Size:25 mg
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Description
Biotin-PEG3-NHS ester is a PEG-based PROTAC linker can be used in the synthesis of PROTAC.
CAS Number
1253286-56-4
UNSPSC
12352005
Hazard Statement
H315, H319
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/biotin-peg3-nhs-ester.html
Purity
99.35
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(ON1C(CCC1=O)=O)CCOCCOCCOCCNC(CCCC[C@@H]2SC[C@]([C@]2([H])N3)([H])NC3=O)=O
Molecular Formula
C23H36N4O9S
Molecular Weight
544.62
Precautions
H315, H319
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

Biotin-PEG3-NHS ester
CAS Number1253286-56-4
PubChem CID77078478
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC23H36N4O9S
Molecular Weight544.6
XLogP-1.4
Topological Polar Surface Area187
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Heavy Atom Count37
Formal Charge0
Complexity799
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C23H36N4O9S/c28-18(4-2-1-3-17-22-16(15-37-17)25-23(32)26-22)24-8-10-34-12-14-35-13-11-33-9-7-21(31)36-27-19(29)5-6-20(27)30/h16-17,22H,1-15H2,(H,24,28)(H2,25,26,32)/t16-,17-,22-/m0/s1
InChIKey
QIAUJZJSFIYGMH-HOIFWPIMSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG3-NHS ester
CAS: 1253286-56-4
CID: 77078478
Formula: C23H36N4O9S
MW: 544.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.6
XLogP3-1.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count19
Exact Mass544.22029991
Monoisotopic Mass544.22029991
Topological Polar Surface Area187 Ų
Heavy Atom Count37
Formal Charge0
Complexity799
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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