Boc-NH-PEG12-CH2CH2COOH - ≥98% , CAS No.1415981-79-1

CAS: 1415981-79-1 Cat. No.: B412743 Molecular Weight: 717.84

GRADE & PURITY ≥98%

Synonyms

AKOS030213562 | 5,8,11,14,17,20,23,26,29,32,35,38-Dodecaoxa-2-azahentetracontanedioic acid, 1-(1,1-dimethylethyl) ester | GS-9459 | 2,2-Dimethyl-4-oxo-3,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxa-5-azatetratetracontan-44-oic acid | D84667 | BP-21639 |

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Boc-NH-PEG12-CH2CH2COOH is a PEG-based PROTAC linker that is applicable to the synthesis of PROTACs.

Specifications

Synonyms

AKOS030213562 | 5, 8, 11, 14, 17, 20, 23, 26, 29, 32, 35, 38-Dodecaoxa-2-azahentetracontanedioic acid, 1-(1, 1-dimethylethyl) ester | GS-9459 | 2, 2-Dimethyl-4-oxo-3, 8, 11, 14, 17, 20, 23, 26, 29, 32, 35, 38, 41-tridecaoxa-5-azatetratetracontan-44-oic acid | D84667 | BP-21639 |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Boc-NH-PEG12-CH2CH2COOH is a PEG-based PROTAC linker that is applicable to the synthesis of PROTACs.

Storage

Protected from light, 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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• InChIKey: QMJVJXMTYZIZKH-UHFFFAOYSA-N
• INCHI: 1S/C32H63NO16/c1-32(2,3)49-31(36)33-5-7-38-9-11-40-13-15-42-17-19-44-21-23-46-25-27-48-29-28-47-26-24-45-22-20-43-18-16-41-14-12-39-10-8-37-6-4-30(34)35/h4-29H2,1-3H3,(H,33,36)(H,34,35)
• Isomeric SMILES: CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• Molecular Weight: 717.84
• Reaxy-Rn: 15516983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15516983&ln=

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: Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Solubility: Solubility (25°C) In vitro
• Sensitivity: light sensitive
• Molecular Weight: 717.800 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 41
• Exact Mass: 717.415 Da
• Monoisotopic Mass: 717.415 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 713.000
• 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