D,L-Homotryptophan - ≥95% , CAS No.26988-87-4

CAS: 26988-87-4 Cat. No.: D1046192 Summenformel: C₁₂H₁₄N₂O₂ Molekulargewicht: 218.25 PubChem CID: 4153394

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C2C(=C1)C(=CN2)CCC(C(=O)O)N

IUPAC Name

2-amino-4-(1H-indol-3-yl)butanoic acid

InChIKey

ADJZXDVMJPTFKT-UHFFFAOYSA-N

INCHI

1S/C12H14N2O2/c13-10(12(15)16)6-5-8-7-14-11-4-2-1-3-9(8)11/h1-4,7,10,14H,5-6,13H2,(H,15,16)

Isomere SMILES

C1=CC=C2C(=C1)C(=CN2)CCC(C(=O)O)N

PubChem CID

4153394

Molekulargewicht

218.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acids 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids 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: Triptan - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 218.250 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 218.106 Da
• Monoisotopic Mass: 218.106 Da
• Topological Polar Surface Area: 79.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1