N-Acetyl-DL-2-aminobutyric Acid - ≥97%(T) , CAS No.7211-57-6

CAS: 7211-57-6 Cat. No.: N159750 Molecular Weight: 145.16 EC Number: 634-722-8

GRADE & PURITY ≥97%(T)

Synonyms

(+/-)-2-Acetylaminobutanoic Acid | J-003075 | A866313 | AB01272 | NSC206247 | NSC-206247 | EN300-332601 | KBio3_001534 | DS-9768 | F14579 | NSC205007 | NSC-205007 | N-Acetyl-DL-2-aminobutyric Acid | N-Acetyl-DL-2-amino-butyric acid | SCHEMBL1704966 | 2-ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(+/-)-2-Acetylaminobutanoic Acid | J-003075 | A866313 | AB01272 | NSC206247 | NSC-206247 | EN300-332601 | KBio3_001534 | DS-9768 | F14579 | NSC205007 | NSC-205007 | N-Acetyl-DL-2-aminobutyric Acid | N-Acetyl-DL-2-amino-butyric acid | SCHEMBL1704966 | 2-ac

Specifications & Purity

≥97%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 488189413
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189413
• Canonical Smiles: CCC(C(=O)O)NC(=O)C
• IUPAC Name: 2-acetamidobutanoic acid
• InChIKey: WZVZUKROCHDMDT-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
• Isomeric SMILES: CCC(C(=O)O)NC(=O)C
• Molecular Weight: 145.16
• Reaxy-Rn: 1723912
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723912&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: Fatty acids and conjugates 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 - Fatty acid - 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: Slightly soluble in water
• Melt Point(°C): 130.0 to 134.0 °C
• Molecular Weight: 145.160 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 145.074 Da
• Monoisotopic Mass: 145.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• 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

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