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Acid-C2-PEG4-C2-NHS ester

CAT: 0804-HY-130436-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130436-01Size:25 mg
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Description
Acid-C2-PEG4-C2-NHS ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
1343476-41-4
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/acid-c2-peg4-c2-nhs-ester.html
Purity
98.0
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(ON1C(CCC1=O)=O)CCOCCOCCOCCOCCOCCC(O)=O
Molecular Formula
C18H29NO11
Molecular Weight
435.42
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
Alkyl/ether Linkers; PEG Linkers

Chemical Information

Acid-PEG5-NHS ester
CAS Number1343476-41-4
PubChem CID77078184
IUPAC Name3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC18H29NO11
Molecular Weight435.4
XLogP-2.1
Topological Polar Surface Area147
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count20
Heavy Atom Count30
Formal Charge0
Complexity524
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C18H29NO11/c20-15-1-2-16(21)19(15)30-18(24)4-6-26-8-10-28-12-14-29-13-11-27-9-7-25-5-3-17(22)23/h1-14H2,(H,22,23)
InChIKey
QMACGMMKGUAJOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acid-PEG5-NHS ester
CAS: 1343476-41-4
CID: 77078184
Formula: C18H29NO11
MW: 435.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight435.4
XLogP3-2.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count20
Exact Mass435.17406074
Monoisotopic Mass435.17406074
Topological Polar Surface Area147 Ų
Heavy Atom Count30
Formal Charge0
Complexity524
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