N-Acetyl-DL-Alanine - ≥98% , CAS No.1115-69-1

CAS: 1115-69-1 Cat. No.: A117196 Peso molecular: 131.13 Beilstein Registry Number: 4(4)2497 Número EC: 214-229-0

GRADE & PURITY ≥98%

Synonyms

A802385 | 2-acetamido-propionic acid | Acetyl-DL-Alanine | AKOS016050387 | NSC43118 | NSC-43118 | N-acetyl-D,L-alanine | DHP Linker?3,4-dihydro-2H-Pyran-2-methanol | Alanine, N-acetyl-, L- (8CI) | STK365649 | FT-0688933 | MFCD00063132 | SY032572 | 2-aceta

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

A802385 | 2-acetamido-propionic acid | Acetyl-DL-Alanine | AKOS016050387 | NSC43118 | NSC-43118 | N-acetyl-D, L-alanine | DHP Linker?3, 4-dihydro-2H-Pyran-2-methanol | Alanine, N-acetyl-, L- (8CI) | STK365649 | FT-0688933 | MFCD00063132 | SY032572 | 2-aceta

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504751308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751308
• Sonrisas canónicas: CC(C(=O)O)NC(=O)C
• IUPAC Name: 2-acetamidopropanoic acid
• InChIKey: KTHDTJVBEPMMGL-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
• Isómeros SMILES: CC(C(=O)O)NC(=O)C
• WGK Alemania: 3
• Peso molecular: 131.13
• Beilstein: 4(4)2497
• Reaxy-Rn: 774333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Alanine and derivatives Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha-amino acid - Alanine or derivatives - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 137-138°C
• Peso molecular: 131.130 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 131.058 Da
• Monoisotopic Mass: 131.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 132.000
• 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

Referencias

1. Jianyong Zheng, Xing Lan, Lijuan Huang, Yinjun Zhang, Zhao Wang.  (2018)  Kinetic resolution of N-acetyl-DL-alanine methyl ester using immobilized Escherichia coli cells bearing recombinant esterase from Bacillus cereus.  CHIRALITY,  30  (7): (907-912).  [PMID:29676476] [10.1002/chir.22863]