Beefy meaty peptide , CAS No.73984-05-1

CAS: 73984-05-1 Cat. No.: B991781 PubChem CID: 11094085

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN)N
• IUPAC Name: (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: JYGRAOYMDDFOSM-FQJIPJFPSA-N
• INCHI: 1S/C34H57N9O16/c1-16(2)12-21(31(55)38-17(3)34(58)59)42-33(57)23(15-44)43-30(54)20(8-10-26(48)49)40-29(53)19(7-9-25(46)47)41-32(56)22(13-27(50)51)39-24(45)14-37-28(52)18(36)6-4-5-11-35/h16-23,44H,4-15,35-36H2,1-3H3,(H,37,52)(H,38,55)(H,39,45)(H,40,53)(H,41,56)(H,42,57)(H,43,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59)/t17-,18-,19-,20-,21-,22-,23-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N
• Alternate CAS: 73984-05-1
• PubChem CID: 11094085
• MeSH Entry Terms: delicious peptide;Lys-Gly-Asp-Glu-Glu-Ser-Leu-Ala;lysyl-glycyl-aspartyl-glutamyl-glutamyl-seryl-leucyl-alanine

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: Glutamic acid and derivatives Leucine and derivatives Aspartic acid and derivatives Tetracarboxylic acids and derivatives N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Alanine and derivatives N-acyl amines Secondary carboxylic acid amides Amino acids Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Primary alcohols
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - Glutamic acid or derivatives - Leucine or derivatives - Aspartic acid or derivatives - N-acyl-l-alpha-amino acid - Tetracarboxylic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Amino acid or derivatives - Carboxamide group - Amino acid - Secondary carboxylic acid amide - Carboxylic acid - Organic oxygen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Alcohol - Amine - Organic oxide - Primary amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aliphatic acyclic 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: 847.900 g/mol
• XLogP3: -9.300
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 30
• Exact Mass: 847.392 Da
• Monoisotopic Mass: 847.392 Da
• Topological Polar Surface Area: 425.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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