L-Tyrosine allyl ester 4-toluenesulfonate salt - ≥98% , CAS No.125441-05-6

CAS: 125441-05-6 Cat. No.: L354719 Molecular Weight: 393.5 PubChem CID: 2801732

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194057
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C=CCOC(=O)C(CC1=CC=C(C=C1)O)N
• IUPAC Name: 4-methylbenzenesulfonic acid;prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• InChIKey: MPNOOYSRGYNTIE-MERQFXBCSA-N
• INCHI: 1S/C12H15NO3.C7H8O3S/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14H,1,7-8,13H2;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=C(C=C1)O)N
• PubChem CID: 2801732
• Molecular Weight: 393.5

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 Tyrosine 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: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters Amphetamines and derivatives Fatty acid esters Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Aralkylamine - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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: 393.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 393.125 Da
• Monoisotopic Mass: 393.125 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 441.000
• 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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