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Trt-PEG4-C2-acid (hydrate)

CAT: 0804-HY-W096111ASize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W096111ASize:1 Each
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Description
Trt-PEG4-C2-acid (hydrate) is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
1189873-11-7
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/trt-peg4-c2-acid-hydrate.html
Solubility
10 mM in DMSO
Smiles
O=C(O)CCOCCOCCOCCOCCSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[H]O[H]
Molecular Formula
C30H38O7S
Molecular Weight
542.68
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

15-Tritylmercapto-4,7,10,13-tetraoxapentadecanoic acid monohydrate
CAS Number1189873-11-7
PubChem CID17040190
IUPAC Name3-[2-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;hydrate
Molecular FormulaC30H38O7S
Molecular Weight542.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count38
Formal Charge0
Complexity539
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCOCCOCCOCCOCCC(=O)O.O
InChI
InChI=1S/C30H36O6S.H2O/c31-29(32)16-17-33-18-19-34-20-21-35-22-23-36-24-25-37-30(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;/h1-15H,16-25H2,(H,31,32);1H2
InChIKey
QACKFJOUHFJFAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 15-Tritylmercapto-4,7,10,13-tetraoxapentadecanoic acid monohydrate
CAS: 1189873-11-7
CID: 17040190
Formula: C30H38O7S
MW: 542.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass542.23382472
Monoisotopic Mass542.23382472
Topological Polar Surface Area101 Ų
Heavy Atom Count38
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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