3-(2H-1,3-benzodioxol-5-yl)-2-acetamidopropanoic acid - ≥98% , CAS No.30657-34-2

CAS: 30657-34-2 Cat. No.: H1026982 Molecular Weight: 251.230

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CC1=CC2=C(C=C1)OCO2)C(=O)O
• IUPAC Name: 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoic acid
• InChIKey: DNJSHXYKYRIMOH-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO5/c1-7(14)13-9(12(15)16)4-8-2-3-10-11(5-8)18-6-17-10/h2-3,5,9H,4,6H2,1H3,(H,13,14)(H,15,16)
• Molecular Weight: 251.230

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Benzodioxoles Benzenoids Acetamides Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-amino acid - Benzodioxole - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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: 251.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 251.079 Da
• Monoisotopic Mass: 251.079 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1