N-Acetyl-L-cysteine methyl ester - ≥95% , CAS No.7652-46-2

CAS: 7652-46-2 Cat. No.: N463185 Molecular Weight: 177.22 EC Number: 819-083-7

GRADE & PURITY ≥95%

Synonyms

SCHEMBL112332 | Methyl acetyl-L-cysteinate | methyl N-acetyl-L-cysteinate | A838735 | HY-23174 | AKOS015906923 | DTXSID40227330 | N-Acetyl-L-cysteine methyl ester | N-Acetyl-L-cysteine methyl ester, >=90% (HPLC) | L-Cysteine, N-acetyl-, methyl ester | (R)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL112332 | Methyl acetyl-L-cysteinate | methyl N-acetyl-L-cysteinate | A838735 | HY-23174 | AKOS015906923 | DTXSID40227330 | N-Acetyl-L-cysteine methyl ester | N-Acetyl-L-cysteine methyl ester, >=90% (HPLC) | L-Cysteine, N-acetyl-, methyl ester | (R)

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Note

Sulfur transfer agent

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764280
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764280
• Canonical Smiles: CC(=O)NC(CS)C(=O)OC
• IUPAC Name: methyl (2R)-2-acetamido-3-sulfanylpropanoate
• InChIKey: QTKAQJWFVXPIFV-YFKPBYRVSA-N
• INCHI: 1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H](CS)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 177.22
• Reaxy-Rn: 1724358
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1724358&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

• 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Cysteine and derivatives Methyl esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Alkylthiols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Cysteine or derivatives - Methyl ester - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Alkylthiol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) 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

• Sensitivity: air sensitive
• Specific Rotation[α]: [α]20/D -24.0±3°, c = 1% in methanol
• Melt Point(°C): 77-81° C
• Molecular Weight: 177.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 177.046 Da
• Monoisotopic Mass: 177.046 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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