Pyroglutamylvaline - ≥98% , CAS No.21282-10-0

CAS: 21282-10-0 Cat. No.: P1051771 PubChem CID: 152416

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NC(=O)C1CCC(=O)N1
• IUPAC Name: (2S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
• InChIKey: DTSWLLBBGHRXQH-XPUUQOCRSA-N
• INCHI: 1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t6-,8-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
• Alternate CAS: 21282-10-0
• PubChem CID: 152416
• MeSH Entry Terms: pyro-Glu-Val;pyroglutamyl valine;pyroglutamylvaline

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: N-acyl-L-alpha-amino acids Proline and derivatives Valine and derivatives Alpha amino acid amides Pyrrolidinecarboxamides Methyl-branched fatty acids Heterocyclic fatty acids Pyrrolidine-2-ones Lactams Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Valine or derivatives - Proline or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Branched fatty acid - Heterocyclic fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by 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

Chemical and Physical Properties

• Molecular Weight: 228.240 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 228.111 Da
• Monoisotopic Mass: 228.111 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 314.000
• 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