Pentapeptide-4 , CAS No.149128-48-3

CAS: 149128-48-3 Cat. No.: P1020219 PubChem CID: 9959565

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)N)O
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
• InChIKey: LDWBQGACJJOIKA-RHEFHGCGSA-N
• INCHI: 1S/C23H45N7O9/c1-12(32)17(30-22(37)18(13(2)33)29-19(34)14(26)7-3-5-9-24)21(36)27-15(8-4-6-10-25)20(35)28-16(11-31)23(38)39/h12-18,31-33H,3-11,24-26H2,1-2H3,(H,27,36)(H,28,35)(H,29,34)(H,30,37)(H,38,39)/t12-,13-,14+,15+,16+,17+,18+/m1/s1
• Isomeric SMILES: C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)N)O
• Alternate CAS: 149128-48-3
• PubChem CID: 9959565
• MeSH Entry Terms: KTTKS peptide;Lys-Thr-Thr-Lys-Ser;lysyl-threonyl-threonyl-lysyl-serine

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: N-acyl-L-alpha-amino acids Serine and derivatives Alpha amino acid amides Beta hydroxy acids and derivatives N-acyl amines Secondary carboxylic acid amides Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Beta-hydroxy acid - Fatty amide - Hydroxy acid - N-acyl-amine - Fatty acyl - Secondary carboxylic acid amide - Secondary alcohol - Amino acid or derivatives - Amino acid - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Alcohol - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic oxide - Primary alcohol - Primary amine - Organonitrogen compound - 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: 563.600 g/mol
• XLogP3: -6.800
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 20
• Exact Mass: 563.328 Da
• Monoisotopic Mass: 563.328 Da
• Topological Polar Surface Area: 292.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 802.000
• 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