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Biotin-PEG4-alkyne

CAT: 0804-HY-140922-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140922-01Size:5 mg
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Description
Biotin-PEG4-alkyne is a biotin-labeled, PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Biotin-PEG4-alkyne is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
1458576-00-5
UNSPSC
12352005
Hazard Statement
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/biotin-peg4-alkyne.html
Purity
99.65
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NCCOCCOCCOCCOCC#C)CCCC[C@H]1SC[C@@]([C@@]1([H])N2)([H])NC2=O
Molecular Formula
C21H35N3O6S
Molecular Weight
457.58
Precautions
H315, H319, H335
References & Citations
[1]Gadd MS, et al. Structural basis of PROTAC cooperative recognition for selective protein degradation. Nat Chem Biol. 2017 May;13 (5) :514-521.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

(3aS,4S,6aR)-Hexahydro-2-oxo-N-3,6,9,12-tetraoxapentadec-14-yn-1-yl-1H-thieno(3,4-d)imidazole-4-pentanamide
CAS Number1458576-00-5
PubChem CID75409985
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC21H35N3O6S
Molecular Weight457.6
XLogP-0.4
Topological Polar Surface Area132
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Heavy Atom Count31
Formal Charge0
Complexity585
SMILES
C#CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2
InChI
InChI=1S/C21H35N3O6S/c1-2-8-27-10-12-29-14-15-30-13-11-28-9-7-22-19(25)6-4-3-5-18-20-17(16-31-18)23-21(26)24-20/h1,17-18,20H,3-16H2,(H,22,25)(H2,23,24,26)/t17-,18-,20-/m0/s1
InChIKey
SKMJWNZZFUDLKQ-BJLQDIEVSA-N
Chemical Structure
2D Structure
2D structure of (3aS,4S,6aR)-Hexahydro-2-oxo-N-3,6,9,12-tetraoxapentadec-14-yn-1-yl-1H-thieno(3,4-d)imidazole-4-pentanamide
CAS: 1458576-00-5
CID: 75409985
Formula: C21H35N3O6S
MW: 457.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.6
XLogP3-0.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Exact Mass457.22465702
Monoisotopic Mass457.22465702
Topological Polar Surface Area132 Ų
Heavy Atom Count31
Formal Charge0
Complexity585
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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