NOTA-bis(tBu)ester - ≥97% , CAS No.1161415-28-6

CAS: 1161415-28-6 Cat. No.: A681090 Molecular Weight: 415.52

GRADE & PURITY ≥97%

Synonyms

NOTA-bis(t-Butyl ester) | 2-(4,7-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)acetic acid | NOTA-bis(t-Bu ester)

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

NOTA-bis(tBu)ester (NOTA-bis(t-Butyl ester)), a NOTA derivative, is a bifunctional chelator that can be used for drug coupling.

Specifications

Synonyms

NOTA-bis(t-Butyl ester) | 2-(4, 7-Bis(2-(tert-butoxy)-2-oxoethyl)-1, 4, 7-triazonan-1-yl)acetic acid | NOTA-bis(t-Bu ester)

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CN1CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)O
• IUPAC Name: 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• InChIKey: UACSRZWSADEYPK-UHFFFAOYSA-N
• INCHI: 1S/C20H37N3O6/c1-19(2,3)28-17(26)14-22-9-7-21(13-16(24)25)8-10-23(12-11-22)15-18(27)29-20(4,5)6/h7-15H2,1-6H3,(H,24,25)
• Isomeric SMILES: CC(C)(C)OC(=O)CN1CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)O
• Molecular Weight: 415.52

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 Alpha amino acids and derivatives
            • Level7 Alpha amino acid 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alpha amino acids Tricarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Alpha-amino acid - Tricarboxylic acid or derivatives - Carboxylic acid ester - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino 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: 415.500 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 415.268 Da
• Monoisotopic Mass: 415.268 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 526.000
• 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