Propanedioic acid, 2-(acetylamino)-2-[(7-chloro-1H-indol-3-yl)methyl]-, 1,3-diethyl ester - ≥98% , CAS No.582319-05-9

CAS: 582319-05-9 Cat. No.: P959180 PubChem CID: 44719094

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CNC2=C1C=CC=C2Cl)(C(=O)OCC)NC(=O)C
• IUPAC Name: diethyl 2-acetamido-2-[(7-chloro-1H-indol-3-yl)methyl]propanedioate
• InChIKey: ASMIVFYOQIDMLJ-UHFFFAOYSA-N
• INCHI: 1S/C18H21ClN2O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-13(12)7-6-8-14(15)19/h6-8,10,20H,4-5,9H2,1-3H3,(H,21,22)
• Isomeric SMILES: CCOC(=O)C(CC1=CNC2=C1C=CC=C2Cl)(C(=O)OCC)NC(=O)C
• PubChem CID: 44719094

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: 3-alkylindoles Fatty acid esters Substituted pyrroles Aryl chlorides Benzenoids Dicarboxylic acids and derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Fatty acid ester - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Fatty acyl - Pyrrole - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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: 380.800 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 380.114 Da
• Monoisotopic Mass: 380.114 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 524.000
• 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