Thr-Asp - ≥95% , CAS No.108320-97-4

CAS: 108320-97-4 Cat. No.: T978121 PubChem CID: 7016067

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C(C(=O)NC(CC(=O)O)C(=O)O)N)O
• IUPAC Name: (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]butanedioic acid
• InChIKey: IOWJRKAVLALBQB-IWGUZYHVSA-N
• INCHI: 1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,4+,6+/m1/s1
• Isómeros SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O
• CAS alternativo: 108320-97-4
• PubChem CID: 7016067

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Aspartic acid and derivatives Acyl L-homoserines N-acyl-L-alpha-amino acids Alpha amino acid amides N-acyl amines Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary carboxylic acid amides Secondary alcohols Amino acids Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Aspartic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Acyl-homoserine - Acyl-l-homoserine - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Fatty acid - Fatty acyl - Secondary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Secondary alcohol - Carboxylic acid - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 234.210 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 234.085 Da
• Monoisotopic Mass: 234.085 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 292.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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