(R)-Ethyl 2-amino-3-(1H-indol-3-YL)propanoate - ≥95% , CAS No.74126-25-3

CAS: 74126-25-3 Cat. No.: R1368023 Molecular Weight: 232.28

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N
• IUPAC Name: ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
• InChIKey: DABYEOZXRSTEGL-LLVKDONJSA-N
• INCHI: 1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m1/s1
• Molecular Weight: 232.28

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: Indolyl carboxylic acids and derivatives 3-alkylindoles Fatty acid esters Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolyl carboxylic acid derivative - 3-alkylindole - Indole - Indole or derivatives - Fatty acid ester - Aralkylamine - Substituted pyrrole - Fatty acyl - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic 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: 232.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 232.121 Da
• Monoisotopic Mass: 232.121 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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