t-butyl-octadecanedioate-NHS ester - ≥95% , CAS No.843666-34-2

CAS: 843666-34-2 Cat. No.: T596971 Molecular Weight: 467.7 PubChem CID: 58249213

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

t-butyl-octadecanedioate-NHS ester has a t-butyl ester group and an NHS ester moiety. The t-butyl group can be deprotected under acidic conditions. NHS ester can react specifically and efficiently with primary amines such as the side chain of lysine residues or aminosilane-coated surfaces at neutral or slightly basic condition to form a covalent bond.

Specifications

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
• IUPAC Name: 1-O-tert-butyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate
• InChIKey: JTOVMMPSILRQQJ-UHFFFAOYSA-N
• INCHI: 1S/C26H45NO6/c1-26(2,3)32-24(30)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25(31)33-27-22(28)20-21-23(27)29/h4-21H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
• PubChem CID: 58249213
• Molecular Weight: 467.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Pyrrolidine-2-ones Dicarboxylic acids and derivatives Dicarboximides Lactams Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - 2-pyrrolidone - Pyrrolidone - Dicarboximide - Pyrrolidine - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 467.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 21
• Exact Mass: 467.325 Da
• Monoisotopic Mass: 467.325 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 594.000
• 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