N-Boc-N-bis(PEG2-propargyl) - ≥98% , CAS No.2100306-86-1

CAS: 2100306-86-1 Cat. No.: N596328 Molecular Weight: 369.5 PubChem CID: 126961979

GRADE & PURITY ≥98%

Synonyms

tert-butyl bis(2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)carbamate | DTXSID801142162 | 4,7,13,16-Tetraoxa-10-azanonadeca-1,18-diynoic acid, 1,1-dimethylethyl ester | 2100306-86-1 | N-Boc-N-bis(PEG2-propargyl) | tert-butyl N,N-bis({2-[2-(prop-2-yn-1-yloxy)ethox

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

N-Boc-N-bis(PEG2-propargyl) is a branched PEG derivative with two terminal propargyl groups and a Boc protected amino group. The propargyl groups can be reacted with azide-bearing compounds or biomolecules via copper catalyzed azide-alkyne Click Chemistry to yield a stable triazole linkage. The amino group is reactive with carboxylic acids, activated NHS esters, and carbonyls. The protected amine can be deprotected by acidic conditions.

General description

N-Boc-N-bis(PEG2-propargyl) is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs. N-Boc-N-bis(PEG2-propargyl) is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

Specifications

Synonyms

tert-butyl bis(2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)carbamate | DTXSID801142162 | 4, 7, 13, 16-Tetraoxa-10-azanonadeca-1, 18-diynoic acid, 1, 1-dimethylethyl ester | 2100306-86-1 | N-Boc-N-bis(PEG2-propargyl) | tert-butyl N, N-bis({2-[2-(prop-2-yn-1-yloxy)ethox

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N(CCOCCOCC#C)CCOCCOCC#C
• IUPAC Name: tert-butyl N,N-bis[2-(2-prop-2-ynoxyethoxy)ethyl]carbamate
• InChIKey: NSGYNRBYZCGGOL-UHFFFAOYSA-N
• INCHI: 1S/C19H31NO6/c1-6-10-22-14-16-24-12-8-20(18(21)26-19(3,4)5)9-13-25-17-15-23-11-7-2/h1-2H,8-17H2,3-5H3
• Isomeric SMILES: CC(C)(C)OC(=O)N(CCOCCOCC#C)CCOCCOCC#C
• Alternate CAS: 2100306-86-1
• PubChem CID: 126961979
• Molecular Weight: 369.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic carbonic acids and derivatives Haloacetylenes and derivatives Dialkyl ethers Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Carbonic acid derivative - Haloacetylene or derivatives - Acetylide - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 369.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 16
• Exact Mass: 369.215 Da
• Monoisotopic Mass: 369.215 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1