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Boc-NH-PEG3-NHS ester

CAT: 0804-HY-141118-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141118-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Boc-NH-PEG3-NHS ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2250216-93-2
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/boc-nh-peg3-nhs-ester.html
Purity
98.0
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(CCOCCOCCOCCNC(OC(C)(C)C)=O)ON(C1=O)C(CC1)=O
Molecular Formula
C18H30N2O9
Molecular Weight
418.44
Precautions
H315, H319
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
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

Boc-NH-PEG3-NHS ester
CAS Number2250216-93-2
PubChem CID134827758
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC18H30N2O9
Molecular Weight418.4
XLogP-0.6
Topological Polar Surface Area130
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count29
Formal Charge0
Complexity544
SMILES
CC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
InChI
InChI=1S/C18H30N2O9/c1-18(2,3)28-17(24)19-7-9-26-11-13-27-12-10-25-8-6-16(23)29-20-14(21)4-5-15(20)22/h4-13H2,1-3H3,(H,19,24)
InChIKey
DCSQNPDDWGCFIB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Boc-NH-PEG3-NHS ester
CAS: 2250216-93-2
CID: 134827758
Formula: C18H30N2O9
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP3-0.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass418.19513054
Monoisotopic Mass418.19513054
Topological Polar Surface Area130 Ų
Heavy Atom Count29
Formal Charge0
Complexity544
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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