His-Met , CAS No.2488-11-1

CAS: 2488-11-1 Cat. No.: H1265948 Molecular Weight: 286.35

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
• InChIKey: AYIZHKDZYOSOGY-IUCAKERBSA-N
• INCHI: 1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
• Molecular Weight: 286.35

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: Histidine and derivatives Methionine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Imidazolyl carboxylic acids and derivatives Thia fatty acids Aralkylamines Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acid salts Sulfenyl compounds Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organic zwitterions Organic salts Organopnictogen compounds Organic oxides Carbonyl compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Histidine or derivatives - Methionine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Aralkylamine - Thia fatty acid - Fatty amide - Fatty acyl - Azole - Imidazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid salt - Amino acid - Secondary carboxylic acid amide - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic zwitterion - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Amine - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic salt - Organosulfur compound - Primary amine - Aromatic 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: 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: 286.350 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 286.11 Da
• Monoisotopic Mass: 286.11 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 316.000
• 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