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Mal-amido-PEG2-TFP ester

CAT: 0804-HY-130232-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130232-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mal-amido-PEG2-TFP ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
1431291-44-9
UNSPSC
12352005
Hazard Statement
H302, 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/mal-amido-peg2-tfp-ester.html
Purity
98.68
Solubility
DMSO : 138.89 mg/mL (ultrasonic) |H2O : 2.71 mg/mL (ultrasonic)
Smiles
O=C(OC1=C(F)C(F)=CC(F)=C1F)CCOCCOCCNC(CCN2C(C=CC2=O)=O)=O
Molecular Formula
C20H20F4N2O7
Molecular Weight
476.38
Precautions
H302, H315, H319, H335
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

Mal-amido-PEG2-TFP ester
CAS Number1431291-44-9
PubChem CID91757747
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
Molecular FormulaC20H20F4N2O7
Molecular Weight476.4
XLogP0.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count33
Formal Charge0
Complexity707
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCOCCOCCC(=O)OC2=C(C(=CC(=C2F)F)F)F
InChI
InChI=1S/C20H20F4N2O7/c21-12-11-13(22)19(24)20(18(12)23)33-17(30)4-7-31-9-10-32-8-5-25-14(27)3-6-26-15(28)1-2-16(26)29/h1-2,11H,3-10H2,(H,25,27)
InChIKey
HHXSYLTYQVHXMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mal-amido-PEG2-TFP ester
CAS: 1431291-44-9
CID: 91757747
Formula: C20H20F4N2O7
MW: 476.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.4
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass476.12066363
Monoisotopic Mass476.12066363
Topological Polar Surface Area111 Ų
Heavy Atom Count33
Formal Charge0
Complexity707
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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GHC29144-01Mal-amido-PEG2-TFP ester
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T18238-01Mal-amido-PEG12-TFP ester
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GTR19225384-01Mal-amido-PEG24-TFP ester
BIPG2173-01Mal-amido-PEG6-TFP ester
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