N-Acetyl-DL-methionine - ≥99% , CAS No.1115-47-5

CAS: 1115-47-5 Cat. No.: A113377 Molecular Weight: 191.25 Beilstein Registry Number: 1867673 EC Number: 214-224-3

GRADE & PURITY ≥99%

Synonyms

N-ACETYL-METHIONINE | 2-Acetamido-4-(methylthio)butanoic acid | 2-acetamido-4-methylsulfanylbutanoic acid | 2-acetamido-4-methylsulfanyl-butanoic acid | N-ACETYL-D,L-METHIONINE [USP IMPURITY] | NSC 7633 | AC-15650 | N-Acetyl-DL-methionine, ReagentPlus(R),

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-ACETYL-METHIONINE | 2-Acetamido-4-(methylthio)butanoic acid | 2-acetamido-4-methylsulfanylbutanoic acid | 2-acetamido-4-methylsulfanyl-butanoic acid | N-ACETYL-D, L-METHIONINE [USP IMPURITY] | NSC 7633 | AC-15650 | N-Acetyl-DL-methionine, ReagentPlus(R),

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751019
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751019
• Canonical Smiles: CC(=O)NC(CCSC)C(=O)O
• IUPAC Name: 2-acetamido-4-methylsulfanylbutanoic acid
• InChIKey: XUYPXLNMDZIRQH-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
• Isomeric SMILES: CC(=O)NC(CCSC)C(=O)O
• WGK Germany: 3
• RTECS: PD0500000
• Molecular Weight: 191.25
• Beilstein: 1867673
• Reaxy-Rn: 1725554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1725554&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 Methionine 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: Methionine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Thia fatty acids Acetamides Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Thia fatty acid - Fatty acid - Fatty acyl - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: an N-acyl-L-amino acid

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, ethanol, ethyl acetate.
• Melt Point(°C): 117-119°C
• Molecular Weight: 191.250 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 191.062 Da
• Monoisotopic Mass: 191.062 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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