N-[(4,7-dimethoxy-1H-indol-2-yl)carbonyl]-L-alanine - ≥97% , CAS No.1291831-59-8

CAS: 1291831-59-8 Cat. No.: N989887 PubChem CID: 51342241

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NC(=O)C1=CC2=C(C=CC(=C2N1)OC)OC
• IUPAC Name: (2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
• InChIKey: VUAHMLVEMBXQRZ-ZETCQYMHSA-N
• INCHI: 1S/C14H16N2O5/c1-7(14(18)19)15-13(17)9-6-8-10(20-2)4-5-11(21-3)12(8)16-9/h4-7,16H,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)O)NC(=O)C1=CC2=C(C=CC(=C2N1)OC)OC
• PubChem CID: 51342241

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: Indolecarboxamides and derivatives Alanine and derivatives Indoles Pyrrole carboxamides 2-heteroaryl carboxamides Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-amino acid - Indolecarboxamide derivative - Indolecarboxylic acid derivative - Alanine or derivatives - Indole - Indole or derivatives - Anisole - 2-heteroaryl carboxamide - Phenol ether - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Ether - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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: 292.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 292.106 Da
• Monoisotopic Mass: 292.106 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 403.000
• 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