2-amino-N-(1-(thiophen-2-yl)ethyl)butanamide , CAS No.1218578-99-4

CAS: 1218578-99-4 Cat. No.: A1252633 Peso molecular: 212.31 Número EC: 882-453-1 PubChem CID: 43649617

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC(C(=O)NC(C)C1=CC=CS1)N
• IUPAC Name: 2-amino-N-(1-thiophen-2-ylethyl)butanamide
• InChIKey: ICBPNXNIIVHBPZ-UHFFFAOYSA-N
• INCHI: 1S/C10H16N2OS/c1-3-8(11)10(13)12-7(2)9-5-4-6-14-9/h4-8H,3,11H2,1-2H3,(H,12,13)
• Isómeros SMILES: CCC(C(=O)NC(C)C1=CC=CS1)N
• PubChem CID: 43649617
• Peso molecular: 212.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-acyl amines Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Fatty amide - N-acyl-amine - Fatty acyl - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Peso molecular: 212.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 212.098 Da
• Monoisotopic Mass: 212.098 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1