N-(1-Methoxycarbonyl-1-propen-2-yl)-(αD)-amino-p-hydroxyphenylacetate Potassium Salt - ≥98% , CAS No.69416-61-1

CAS: 69416-61-1 Cat. No.: N194624 Molecular Weight: 303.35 EC Number: 273-992-8

GRADE & PURITY ≥98%

Synonyms

Potassium 2-(4-hydroxyphenyl)-2-((4-methoxy-4-oxobut-2-en-2-yl)amino)acetate|69416-61-1|83918-71-2|(4-Hydroxyphenyl)((3-methoxy-1-methyl-3-oxo-1-propenyl)amino)acetate potassium|(4-hydroxyphenyl)[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]acetate potassiu

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Potassium 2-(4-hydroxyphenyl)-2-((4-methoxy-4-oxobut-2-en-2-yl)amino)acetate | 69416-61-1 | 83918-71-2 | (4-Hydroxyphenyl)((3-methoxy-1-methyl-3-oxo-1-propenyl)amino)acetate potassium | (4-hydroxyphenyl)[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]acetate potassiu

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CC(=O)OC)NC(C1=CC=C(C=C1)O)C(=O)[O-].[K+]
• IUPAC Name: potassium;2-(4-hydroxyphenyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate
• InChIKey: HFDVONAPNRXRSV-USRGLUTNSA-M
• INCHI: 1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/q;+1/p-1/b8-7+
• Isomeric SMILES: C/C(=C\C(=O)OC)/NC(C1=CC=C(C=C1)O)C(=O)[O-].[K+]
• Molecular Weight: 303.35
• Reaxy-Rn: 14248324
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14248324&ln=

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 Alpha amino acids

• 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: Alpha amino acids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty acid esters Benzene and substituted derivatives Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Enoate esters Carboxylic acid salts Dialkylamines Carboxylic acids Enamines Hydrocarbon derivatives Organic potassium salts Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Fatty acyl - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid - Organic alkali metal salt - Secondary aliphatic amine - Enamine - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic potassium salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 303.350 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 303.051 Da
• Monoisotopic Mass: 303.051 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 364.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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