l-Alanylglycylglycine , CAS No.3146-40-5

CAS: 3146-40-5 Cat. No.: L1043326 Molecular Weight: 203.200 EC Number: EINECS221-559-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[C@@H](C(=O)NCC(=O)NCC(=O)O)N
• IUPAC Name: 2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]acetic acid
• InChIKey: VGPWRRFOPXVGOH-BYPYZUCNSA-N
• INCHI: 1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1
• Molecular Weight: 203.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: N-acyl-alpha amino acids Alpha amino acid amides Alanine and derivatives Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - 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 - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organonitrogen compound - Organic oxygen compound - Organic oxide - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Amine - Organooxygen compound - Primary amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 203.200 g/mol
• XLogP3: -4.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 203.091 Da
• Monoisotopic Mass: 203.091 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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