DL-Phenylmercapturic Acid - ≥98%(HPLC)(T) , CAS No.20640-68-0

CAS: 20640-68-0 Cat. No.: S160998 Molecular Weight: 239.29 PubChem CID: 95526

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

P0607 | ER-203492-00 | UNII-0P6NLP6806 | 2-acetamido-3-(phenylthio)propionic acid | DTXSID801344809 | S-PMA | 2-acetamido-3-phenylsulfanylpropanoic acid | CHEBI:157784 | 2-[(1-hydroxyethylidene)amino]-3-(phenylsulfanyl)propanoic acid | S-Phenylmercapturic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

P0607 | ER-203492-00 | UNII-0P6NLP6806 | 2-acetamido-3-(phenylthio)propionic acid | DTXSID801344809 | S-PMA | 2-acetamido-3-phenylsulfanylpropanoic acid | CHEBI:157784 | 2-[(1-hydroxyethylidene)amino]-3-(phenylsulfanyl)propanoic acid | S-Phenylmercapturic

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504756275
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756275
• Canonical Smiles: CC(=O)NC(CSC1=CC=CC=C1)C(=O)O
• IUPAC Name: 2-acetamido-3-phenylsulfanylpropanoic acid
• InChIKey: CICOZWHZVMOPJS-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
• Isomeric SMILES: CC(=O)NC(CSC1=CC=CC=C1)C(=O)O
• PubChem CID: 95526
• Molecular Weight: 239.29
• Reaxy-Rn: 3207019

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Cysteine and derivatives Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Acetamides Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Cysteine or derivatives - Aryl thioether - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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
• Melt Point(°C): 155 °C
• Molecular Weight: 239.290 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 239.062 Da
• Monoisotopic Mass: 239.062 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Haipeng Ye, Ji Shao, Yanpeng Shi, Siwei Tan, Kewen Su, Ling Zhang, Xiaoyue Shan.  (2021)  Magnetic molecularly imprinted polymers for extraction of S-phenylmercapturic acid from urine samples followed by high-performance liquid chromatography.  JOURNAL OF MOLECULAR RECOGNITION,  34  (11): (e2930).  [PMID:34432338] [10.1002/jmr.2930]