(2S,4R)-2-amino-4-[(E)-3-naphthalen-2-ylprop-2-enyl]pentanedioic acid , CAS No.219566-62-8

CAS: 219566-62-8 Cat. No.: S941164 Molecular Weight: 313.300

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=C(C=CC2=C1)/C=C/C[C@H](C[C@@H](C(=O)O)N)C(=O)O
• IUPAC Name: (2S,4R)-2-amino-4-[(E)-3-naphthalen-2-ylprop-2-enyl]pentanedioic acid
• InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
• INCHI: 1S/C18H19NO4/c19-16(18(22)23)11-15(17(20)21)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h1-6,8-10,15-16H,7,11,19H2,(H,20,21)(H,22,23)/b4-3+/t15-,16+/m1/s1
• Molecular Weight: 313.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: L-alpha-amino acids Styrenes Medium-chain fatty acids Branched fatty acids Amino fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Amino acids Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Naphthalene - L-alpha-amino acid - Styrene - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Unsaturated fatty acid - Fatty acid - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Organic oxide - Primary amine - Organic oxygen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 313.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 313.131 Da
• Monoisotopic Mass: 313.131 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1