3,3-Dimethyl-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentanoic acid , CAS No.924843-84-5

CAS: 924843-84-5 Cat. No.: D948048 PubChem CID: 17233860

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(CC(=O)NC1CCC2=CC=CC=C2C1)CC(=O)O
• IUPAC Name: 3,3-dimethyl-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pentanoic acid
• InChIKey: PLDKVEOYJQVFHA-UHFFFAOYSA-N
• INCHI: 1S/C17H23NO3/c1-17(2,11-16(20)21)10-15(19)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-6,14H,7-11H2,1-2H3,(H,18,19)(H,20,21)
• Isomeric SMILES: CC(C)(CC(=O)NC1CCC2=CC=CC=C2C1)CC(=O)O
• PubChem CID: 17233860

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: N-acyl amines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Fatty amide - N-acyl-amine - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: 289.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 289.168 Da
• Monoisotopic Mass: 289.168 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 391.000
• 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