N-Acetyl-L-tyrosine ethyl ester monohydrate - ≥98% , CAS No.36546-50-6

CAS: 36546-50-6 Cat. No.: A117206 Molecular Weight: 269.29 Beilstein Registry Number: 2217900 EC Number: 212-663-5 PubChem CID: 2723594

GRADE & PURITY ≥98%

Synonyms

ATEE Ac-Tyr-OEt Monohydrate

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ATEE Ac-Tyr-OEt Monohydrate

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

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: 488192158
• Canonical Smiles: CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C.O
• IUPAC Name: ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
• InChIKey: YWAVLHZJMWEYTA-YDALLXLXSA-N
• INCHI: 1S/C13H17NO4.H2O/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10;/h4-7,12,16H,3,8H2,1-2H3,(H,14,15);1H2/t12-;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C.O
• WGK Germany: 3
• PubChem CID: 2723594
• Molecular Weight: 269.29
• Beilstein: 2217900
• Reaxy-Rn: 2217900

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 N-acyl-alpha amino acids and derivatives Alpha amino acid esters Amphetamines and derivatives Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - 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

• Sensitivity: Hygroscopic.
• Melt Point(°C): 80-81°C
• Molecular Weight: 269.290 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 269.126 Da
• Monoisotopic Mass: 269.126 Da
• Topological Polar Surface Area: 76.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 285.000
• 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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