(R)-Methyl 2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoate - ≥95% , CAS No.114872-81-0

CAS: 114872-81-0 Cat. No.: R1340962 Molecular Weight: 294.73

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N[C@H](CC1=CNC2=C1C=C(C=C2)Cl)C(=O)OC
• IUPAC Name: methyl (2R)-2-acetamido-3-(5-chloro-1H-indol-3-yl)propanoate
• InChIKey: FJDFDNGWXVHSHD-CYBMUJFWSA-N
• INCHI: 1S/C14H15ClN2O3/c1-8(18)17-13(14(19)20-2)5-9-7-16-12-4-3-10(15)6-11(9)12/h3-4,6-7,13,16H,5H2,1-2H3,(H,17,18)/t13-/m1/s1
• Molecular Weight: 294.73

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

• 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters 3-alkylindoles Fatty acid esters Substituted pyrroles Aryl chlorides Benzenoids Acetamides Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organochlorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - 3-alkylindole - Indole or derivatives - Indole - Fatty acid ester - Aryl chloride - Aryl halide - Substituted pyrrole - Fatty acyl - Benzenoid - Heteroaromatic compound - Pyrrole - Acetamide - Methyl ester - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) 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: 294.730 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 294.077 Da
• Monoisotopic Mass: 294.077 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 377.000
• 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