L-Phenylalanine allyl ester 4-toluenesulfonate salt - ≥95% , CAS No.88224-00-4

CAS: 88224-00-4 Cat. No.: L732300 Molecular Weight: 377.46 PubChem CID: 45072173

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C=CCOC(=O)C(CC1=CC=CC=C1)N
• IUPAC Name: 4-methylbenzenesulfonic acid;prop-2-enyl (2S)-2-amino-3-phenylpropanoate
• InChIKey: PKXPRZFLCJFMHN-MERQFXBCSA-N
• INCHI: 1S/C12H15NO2.C7H8O3S/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,11H,1,8-9,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C=CCOC(=O)[C@H](CC1=CC=CC=C1)N
• PubChem CID: 45072173
• Molecular Weight: 377.46

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: Alpha amino acid esters p-Methylbenzenesulfonates Tosyl compounds Amphetamines and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aralkylamines Fatty acid esters Sulfonyls Quaternary ammonium salts Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives Monoalkylamines Organic cations
• Molecular Framework: Not available
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Amphetamine or derivatives - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aralkylamine - Fatty acid ester - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organic cation - 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: 377.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 377.13 Da
• Monoisotopic Mass: 377.13 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 416.000
• 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: 2

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