beta-Ala-Ala , CAS No.6994989

CAS: 6994989 Cat. No.: B951895 Molecular Weight: 160.170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)O)NC(=O)CCN
• IUPAC Name: (2S)-2-(3-aminopropanoylamino)propanoic acid
• InChIKey: OSOCQWFTTAPWEK-BYPYZUCNSA-N
• INCHI: 1S/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
• Molecular Weight: 160.170

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: N-acyl-L-alpha-amino acids Beta amino acids and derivatives Alanine and derivatives Secondary carboxylic acid amides Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alanine or derivatives - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Primary amine - Organopnictogen compound - Organic zwitterion - Organic salt - Aliphatic acyclic compound
• Description: 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: dipeptide

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: 160.170 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.085 Da
• Monoisotopic Mass: 160.085 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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