Z-Phe-Lys-2,4,6-trimethylbenzoyloxy-methylketone , CAS No.118253-05-7

CAS: 118253-05-7 Cat. No.: Z951950 PubChem CID: 9830576

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C(=C1)C)C(=O)OCC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C
• IUPAC Name: [(3S)-7-amino-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate
• InChIKey: YSVZQBHVVBVWKO-VMPREFPWSA-N
• INCHI: 1S/C34H41N3O6/c1-23-18-24(2)31(25(3)19-23)33(40)42-22-30(38)28(16-10-11-17-35)36-32(39)29(20-26-12-6-4-7-13-26)37-34(41)43-21-27-14-8-5-9-15-27/h4-9,12-15,18-19,28-29H,10-11,16-17,20-22,35H2,1-3H3,(H,36,39)(H,37,41)/t28-,29-/m0/s1
• Isómeros SMILES: CC1=CC(=C(C(=C1)C)C(=O)OCC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C
• PubChem CID: 9830576

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Alpha amino acid amides Benzyloxycarbonyls Benzoic acid esters Amphetamines and derivatives Benzoyl derivatives Monosaccharides Fatty amides Carbamate esters Secondary carboxylic acid amides Ketones Carboxylic acid esters Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzoate ester - Benzyloxycarbonyl - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Monosaccharide - Carbamic acid ester - Ketone - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Propiedades químicas y físicas

• Peso molecular: 587.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 17
• Exact Mass: 587.3 Da
• Monoisotopic Mass: 587.3 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 873.000
• 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