beta-Asp-gly , CAS No.3790-52-1

CAS: 3790-52-1 Cat. No.: B939471 Peso molecular: 190.15 PubChem CID: 99717

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C(C(C(=O)O)N)C(=O)NCC(=O)O
• IUPAC Name: (2S)-2-amino-4-(carboxymethylamino)-4-oxobutanoic acid
• InChIKey: ZTEDWFWBGPKUOD-VKHMYHEASA-N
• INCHI: 1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
• Isómeros SMILES: C([C@@H](C(=O)O)N)C(=O)NCC(=O)O
• PubChem CID: 99717
• Peso molecular: 190.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Asparagine and derivatives N-acyl-alpha amino acids L-alpha-amino acids N-acyl amines Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Asparagine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - N-acyl-amine - Fatty amide - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic nitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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: 190.150 g/mol
• XLogP3: -4.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 190.059 Da
• Monoisotopic Mass: 190.059 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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