beta-Casomorphin 4 , CAS No.74171-19-0

CAS: 74171-19-0 Cat. No.: B976705 PubChem CID: 173253

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)O
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• InChIKey: DCGNJQAPLOBXDM-ZJZGAYNASA-N
• INCHI: 1S/C28H34N4O6/c29-21(16-19-10-12-20(33)13-11-19)26(35)31-14-4-8-23(31)25(34)30-22(17-18-6-2-1-3-7-18)27(36)32-15-5-9-24(32)28(37)38/h1-3,6-7,10-13,21-24,33H,4-5,8-9,14-17,29H2,(H,30,34)(H,37,38)/t21-,22-,23-,24-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)O
• Alternate CAS: 74171-19-0
• PubChem CID: 173253
• MeSH Entry Terms: beta-casomorphin 4;Tyr-pro-Phe-Pro;tyrosyl-prolyl-phenylalanyl-proline

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: Proline and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides Pyrrolidine carboxylic acids N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Organic oxides Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Proline or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Amine - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic 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: 522.600 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 522.248 Da
• Monoisotopic Mass: 522.248 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 854.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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