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TCO-PEG2-Sulfo-NHS ester | CAS 2353409-48-8
| Catalog Number | R15-0038 |
| Category | Trans Cyclooctene (TCO) |
| Molecular Formula | C₂₈H₄₉N₅O₁₂S |
| Molecular Weight | 679.78 |
* Please be kindly noted products are not for therapeutic use. We do not sell to patients.
Product Introduction
TCO-PEG2-Sulfo-NHS ester is a polyethylene glycol (PEG)-based PROTAC linker. TCO-PEG2-Sulfo-NHS ester can be used in the synthesis of a series of PROTACs.
Chemical Information
Product Specification
Computed Properties
| Synonyms | TCO-PEG2-Sulfo-NHS ester-EDC Urea; 1-(3-(Dimethylamino)propyl)-3-ethylurea 1-((3-(2-(2-(((cyclooct-4-en-1-yloxy)carbonyl)amino)ethoxy)ethoxy)propanoyl)oxy)-2,5-dioxopyrrolidine-3-sulfonate; 1-[(3-{2-[2-({[(4Z)-cyclooct-4-en-1-yloxy]carbonyl}amino)ethoxy]ethoxy}propanoyl)oxy]-2,5-dioxopyrrolidine-3-sulfonic acid; 1-[3-(dimethylamino)propyl]-3-ethylurea |
| Purity | 95% |
| IUPAC Name | 1-[3-[2-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid;1-[3-(dimethylamino)propyl]-3-ethylurea |
| Canonical SMILES | CCNC(=O)NCCCN(C)C.C1CC=CCCC(C1)OC(=O)NCCOCCOCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O |
| InChI | InChI=1S/C20H30N2O11S.C8H19N3O/c23-17-14-16(34(27,28)29)19(25)22(17)33-18(24)8-10-30-12-13-31-11-9-21-20(26)32-15-6-4-2-1-3-5-7-15;1-4-9-8(12)10-6-5-7-11(2)3/h1-2,15-16H,3-14H2,(H,21,26)(H,27,28,29);4-7H2,1-3H3,(H2,9,10,12)/b2-1-; |
| InChIKey | YNSGTSDZEFXCER-ODZAUARKSA-N |
| Solubility | Water, DMSO, DMF |
| Storage | Please store the product under the recommended conditions in the Certificate of Analysis. |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 19 |
| Exact Mass | 679.30984319 g/mol |
| Monoisotopic Mass | 679.30984319 g/mol |
| Topological Polar Surface Area | 228Ų |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Complexity | 979 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 2 |
| Compound Is Canonicalized | Yes |
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