N-(3-Oxohexanoyl)homoserine lactone - ≥98% , CAS No.76924-95-3

CAS: 76924-95-3 Cat. No.: N1072462 Molecular Weight: 213.23 PubChem CID: 119133

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCC(=O)CC(=O)NC1CCOC1=O
• IUPAC Name: 3-oxo-N-(2-oxooxolan-3-yl)hexanamide
• InChIKey: YRYOXRMDHALAFL-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)
• Isomeric SMILES: CCCC(=O)CC(=O)NC1CCOC1=O
• Alternate CAS: 76924-95-3
• PubChem CID: 119133
• MeSH Entry Terms: 3-oxo-C6-AHL;AI-1 lactone;autoinducer 1;luciferase autoinducer;N-(3-oxohexanoyl)-3-aminodihydro-2(3H)-furanone;N-(3-oxohexanoyl)homoserine lactone;N-(beta-ketocaproyl)homoserine lactone;N-3-oxohexanoyl-L-homoserine lactone;OHHL-N;VAI-1
• Molecular Weight: 213.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Acyl homoserine lactones Gamma butyrolactones Beta-hydroxy ketones Tetrahydrofurans Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Acyl-homoserine lactone - Beta-hydroxy ketone - Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Ketone - Lactone - Carboximidic acid - Carboximidic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: an acyl-homoserine lactone

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: 213.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 213.1 Da
• Monoisotopic Mass: 213.1 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 275.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1