2-tert-Butoxycarbonylamino-acrylic acid methyl ester - ≥97% , CAS No.55477-80-0

CAS: 55477-80-0 Cat. No.: T332794 Molecular Weight: 201.22 EC Number: 155-541-6 PubChem CID: 10932500

GRADE & PURITY ≥97%

Synonyms

DTXSID70448798 | 2-tert-Butoxycarbonylaminoacrylic acid methyl ester | 2-TERT-BUTOXYCARBONYLAMINO-ACRYLIC ACID METHYL ESTER | A830664 | AKOS005462860 | SCHEMBL295520 | Methyl 2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acrylate | 2-[[(1,1-dimethylethoxy)

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Methyl 2-tert-Butyloxycarbonylaminoacrylate is a drug impurity.

Specifications

Synonyms

DTXSID70448798 | 2-tert-Butoxycarbonylaminoacrylic acid methyl ester | 2-TERT-BUTOXYCARBONYLAMINO-ACRYLIC ACID METHYL ESTER | A830664 | AKOS005462860 | SCHEMBL295520 | Methyl 2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acrylate | 2-[[(1, 1-dimethylethoxy)

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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)NC(=C)C(=O)OC
• IUPAC Name: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
• InChIKey: MGBHVVGQPZDMHA-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO4/c1-6(7(11)13-5)10-8(12)14-9(2,3)4/h1H2,2-5H3,(H,10,12)
• Isomeric SMILES: CC(C)(C)OC(=O)NC(=C)C(=O)OC
• PubChem CID: 10932500
• Molecular Weight: 201.22

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Methyl esters Enoate esters Carbamate esters Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 201.220 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 201.1 Da
• Monoisotopic Mass: 201.1 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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