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

CAS: 1115-69-1 Cat. No.: A117196 Molecular Weight: 131.13 Beilstein Registry Number: 4(4)2497 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751308
• Canonical Smiles: 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)
• Isomeric SMILES: CC(C(=O)O)NC(=O)C
• WGK Germany: 3
• Molecular Weight: 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
    • 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: 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
• 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): 137-138°C
• Molecular Weight: 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

References

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]