L-Tyrosine benzyl ester p-toluenesulfonate salt - ≥98% , CAS No.53587-11-4

CAS: 53587-11-4 Cat. No.: T111761 Molecular Weight: 443.51 Beilstein Registry Number: 3855339 EC Number: 258-650-8 PubChem CID: 104540

GRADE & PURITY ≥98%

Synonyms

AM82318 | O-Benzyl-L-tyrosine toluene-p-sulphonate | AKOS015856621 | L-Tyrosine benzyl ester p-toluenesulfonate salt | H-Tyr-OBzl.TosOH | H-Tyr-OBzl.Tos-OH | HY-W013126 | L-Tyrosine benzyl ester tosylate | L-Tyrosine Benzyl Ester p-Toluenesulfonate | L-Ty

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AM82318 | O-Benzyl-L-tyrosine toluene-p-sulphonate | AKOS015856621 | L-Tyrosine benzyl ester p-toluenesulfonate salt | H-Tyr-OBzl.TosOH | H-Tyr-OBzl.Tos-OH | HY-W013126 | L-Tyrosine benzyl ester tosylate | L-Tyrosine Benzyl Ester p-Toluenesulfonate | L-Ty

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756577
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756577
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CC2=CC=C(C=C2)O)N
• IUPAC Name: benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;4-methylbenzenesulfonic acid
• InChIKey: PJGVHBLZZQDFFM-RSAXXLAASA-N
• INCHI: 1S/C16H17NO3.C7H8O3S/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)[C@H](CC2=CC=C(C=C2)O)N
• WGK Germany: 3
• PubChem CID: 104540
• Molecular Weight: 443.51
• Beilstein: 3855339
• Reaxy-Rn: 3855339

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 p-Methylbenzenesulfonates Tosyl compounds Amphetamines and derivatives Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty acid esters Sulfonyls Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - P-methylbenzenesulfonate - Amphetamine or derivatives - Benzyloxycarbonyl - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Aralkylamine - Toluene - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Hydrocarbon derivative - Organosulfur compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Amine - Primary amine - 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

• Solubility: Soluble in Methanol
• Specific Rotation[α]: -13 ° (C=3, MeOH)
• Melt Point(°C): 177-180°C
• Molecular Weight: 443.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 443.14 Da
• Monoisotopic Mass: 443.14 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 500.000
• 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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