Ala-Gly-Ala , CAS No.37460-22-3

CAS: 37460-22-3 Cat. No.: A1293027 Molecular Weight: 217.22

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)O)N
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoic acid
• InChIKey: ZVFVBBGVOILKPO-WHFBIAKZSA-N
• INCHI: 1S/C8H15N3O4/c1-4(9)7(13)10-3-6(12)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
• Molecular Weight: 217.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Peptides
• Alternative Parents: N-acyl-L-alpha-amino acids Alpha amino acid amides Alanine and derivatives Quaternary ammonium salts Secondary carboxylic acid amides Carboxylic acid salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha peptide - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Quaternary ammonium salt - Amino acid - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Organic zwitterion - Organic salt - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
• 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: 217.220 g/mol
• XLogP3: -3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 217.106 Da
• Monoisotopic Mass: 217.106 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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