Met-Asp - ≥95% , CAS No.14595-65-4

CAS: 14595-65-4 Cat. No.: M1023858 Molecular Weight: 264.3 PubChem CID: 7009610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSCCC(C(=O)NC(CC(=O)O)C(=O)O)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid
• InChIKey: QTZXSYBVOSXBEJ-WDSKDSINSA-N
• INCHI: 1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
• Isomeric SMILES: CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
• PubChem CID: 7009610
• Molecular Weight: 264.3

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: Methionine and derivatives 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 Amino acids Sulfenyl compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-dipeptide - Aspartic acid or derivatives - Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Acyl-homoserine - Acyl-l-homoserine - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acid - Fatty acyl - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Thioether - Dialkylthioether - Sulfenyl compound - Carboxylic acid - Primary amine - Organopnictogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Amine - 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

Chemical and Physical Properties

• Molecular Weight: 264.300 g/mol
• XLogP3: -4.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 264.078 Da
• Monoisotopic Mass: 264.078 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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