((4-(o-Tolyloxy)phenyl)sulfonyl)phenylalanine , CAS No.1008052-21-8

CAS: 1008052-21-8 Cat. No.: O946305 PubChem CID: 3293559

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)C(=O)O
• IUPAC Name: 2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]-3-phenylpropanoic acid
• InChIKey: KRUVZJXWRXSMFO-UHFFFAOYSA-N
• INCHI: 1S/C22H21NO5S/c1-16-7-5-6-10-21(16)28-18-11-13-19(14-12-18)29(26,27)23-20(22(24)25)15-17-8-3-2-4-9-17/h2-14,20,23H,15H2,1H3,(H,24,25)
• PubChem CID: 3293559

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Diphenylethers Phenylpropanoic acids Diarylethers Amphetamines and derivatives Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Toluenes Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Diphenylether - Diaryl ether - 3-phenylpropanoic-acid - Amphetamine or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Toluene - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 411.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 411.114 Da
• Monoisotopic Mass: 411.114 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 618.000
• 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