Ser-Val , CAS No.51782-06-0

CAS: 51782-06-0 Cat. No.: S1265935 PubChem CID: 7020159

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Specifications

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Noms et identifiants

• Sourires canoniques: CC(C)C(C(=O)O)NC(=O)C(CO)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
• InChIKey: ILVGMCVCQBJPSH-WDSKDSINSA-N
• INCHI: 1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
• Isomères SMILES: CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CO)N
• CAS alternatif: 51782-06-0
• PubChem CID: 7020159

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Hydroxy fatty acids Methyl-branched fatty acids Secondary carboxylic acid amides Amino acids Carboxylic acid salts Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organic salts Hydrocarbon derivatives Primary alcohols Organic zwitterions Carbonyl compounds Monoalkylamines Organopnictogen compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Valine or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Serine or derivatives - Alpha-amino acid or derivatives - Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Carboxylic acid salt - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary aliphatic amine - Primary amine - Organic zwitterion - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic 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: 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

Propriétés chimiques et physiques

• Poids moléculaire: 204.220 g/mol
• XLogP3: -4.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 204.111 Da
• Monoisotopic Mass: 204.111 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• 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