Val-Glu - ≥97% , CAS No.3062-07-5

CAS: 3062-07-5 Cat. No.: V1349846 Fórmula: C₁₀H₁₈N₂O₅ Peso molecular: 246.26 PubChem CID: 7009623

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CC(C)C(C(=O)NC(CCC(=O)O)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]pentanedioic acid
• InChIKey: UPJONISHZRADBH-XPUUQOCRSA-N
• INCHI: 1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1
• SMILES isoméricas: CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
• PubChem CID: 7009623
• Peso molecular: 246.26

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: Glutamic acid and derivatives Valine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Branched fatty acids N-acyl amines Dicarboxylic acids and derivatives Secondary carboxylic acid amides Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Glutamic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Branched fatty acid - N-acyl-amine - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Fatty amide - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxylic acid - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 246.260 g/mol
• XLogP3: -3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 246.122 Da
• Monoisotopic Mass: 246.122 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 303.000
• 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