4-Azatryptophan - ≥98% , CAS No.149818-23-5

CAS: 149818-23-5 Cat. No.: A1267942 Formula: C₁₀H₁₁N₃O₂ Molecular Weight: 205.21 PubChem CID: 53800512

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=CN2)CC(C(=O)O)N)N=C1
• IUPAC Name: (2S)-2-amino-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoic acid
• InChIKey: FICCYWIDRZLXIS-ZETCQYMHSA-N
• INCHI: 1S/C10H11N3O2/c11-7(10(14)15)4-6-5-13-8-2-1-3-12-9(6)8/h1-3,5,7,13H,4,11H2,(H,14,15)/t7-/m0/s1
• Isomeric SMILES: C1=CC2=C(C(=CN2)C[C@@H](C(=O)O)N)N=C1
• PubChem CID: 53800512
• Molecular Weight: 205.21

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 acids
              • Level8 L-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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Pyrrolopyridines Aralkylamines Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: L-alpha-amino acid - Pyrrolopyridine - Aralkylamine - Pyridine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Amino acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon 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: 205.210 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 205.085 Da
• Monoisotopic Mass: 205.085 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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