Z-Gly-gly-phe-chloromethylketone , CAS No.35172-59-9

CAS: 35172-59-9 Cat. No.: Z988827 PubChem CID: 10388837

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)CCl)NC(=O)CNC(=O)CNC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[2-[[2-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• InChIKey: JVPOZEGMCMVPAF-SFHVURJKSA-N
• INCHI: 1S/C22H24ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)CCl)NC(=O)CNC(=O)CNC(=O)OCC2=CC=CC=C2
• Alternate CAS: 35172-59-9
• PubChem CID: 10388837

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 Dipeptides

• 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: Dipeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzyloxycarbonyls Amphetamines and derivatives Carbamate esters Alpha-chloroketones Secondary carboxylic acid amides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Benzyloxycarbonyl - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Alpha-chloroketone - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Ketone - Alkyl chloride - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 445.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 445.14 Da
• Monoisotopic Mass: 445.14 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 604.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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