N-Formylmethionyl-leucylphenylalanine , CAS No.4364

CAS: 4364 Cat. No.: N1049680 Molecular Weight: 437.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O
• IUPAC Name: 2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• InChIKey: PRQROPMIIGLWRP-UHFFFAOYSA-N
• INCHI: 1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)
• Molecular Weight: 437.600

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: Phenylalanine and derivatives Leucine and derivatives Methionine and derivatives N-acyl-alpha amino acids Alpha amino acid amides N-formyl-alpha amino acids Phenylpropanoic acids Amphetamines and derivatives N-acyl amines Secondary carboxylic acid amides Sulfenyl compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-oligopeptide - Phenylalanine or derivatives - Leucine or derivatives - Methionine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid amide - N-formyl-alpha amino acid or derivatives - N-formyl-alpha-amino acid - 3-phenylpropanoic-acid - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Monocyclic benzene moiety - Fatty acyl - N-acyl-amine - Fatty amide - Benzenoid - Secondary carboxylic acid amide - Carboxamide group - Dialkylthioether - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

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: 437.600 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 437.198 Da
• Monoisotopic Mass: 437.198 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 567.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1