N-Acetyl-S-(4-nitrophenyl)-L-cysteine - ≥98%(T) , CAS No.91088-55-0

CAS: 91088-55-0 Cat. No.: N159055 Molecular Weight: 284.29

GRADE & PURITY ≥98%(T)

Synonyms

(R)-2-Acetamido-3-(4-nitrophenylthio)propionic Acid | AS-63226 | (R)-2-Acetamido-3-((4-nitrophenyl)thio)propanoic acid | MFCD00671484 | L-4-Nitrophenylmercapturic Acid | (R)-2-acetamido-3-(4-nitrophenylthio)propanoic acid | HY-W141773 | DTXSID60238408 | N

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-2-Acetamido-3-(4-nitrophenylthio)propionic Acid | AS-63226 | (R)-2-Acetamido-3-((4-nitrophenyl)thio)propanoic acid | MFCD00671484 | L-4-Nitrophenylmercapturic Acid | (R)-2-acetamido-3-(4-nitrophenylthio)propanoic acid | HY-W141773 | DTXSID60238408 | N

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CSC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: (2R)-2-acetamido-3-(4-nitrophenyl)sulfanylpropanoic acid
• InChIKey: LOBKSYPZBSVLLE-JTQLQIEISA-N
• INCHI: 1S/C11H12N2O5S/c1-7(14)12-10(11(15)16)6-19-9-4-2-8(3-5-9)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)/t10-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CSC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
• Molecular Weight: 284.29
• Reaxy-Rn: 3217497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3217497&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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-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 - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Cysteine and derivatives Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Acetamides Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic zwitterions Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Cysteine or derivatives - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Thioether - Organic 1,3-dipolar compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 158 °C
• Molecular Weight: 284.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 284.047 Da
• Monoisotopic Mass: 284.047 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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: 1