(6S)-4-oxo-5-azaspiro[2.4]heptane-6-carboxylic acid - ≥97% , CAS No.2102412-77-9

CAS: 2102412-77-9 Cat. No.: O631657 Molecular Weight: 155.15 PubChem CID: 129605395

GRADE & PURITY ≥97%

Synonyms

5-Azaspiro[2.4]heptane-6-carboxylic acid, 4-oxo-, (6S)- | MFCD30749396 | P17404 | (6S)-4-oxo-5-azaspiro[2.4]heptane-6-carboxylic acid | AKOS037644577 | DTXSID801206033 | (S)-4-Oxo-5-azaspiro[2.4]heptane-6-carboxylic acid | AS-54016 | 2102412-77-9

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Azaspiro[2.4]heptane-6-carboxylic acid, 4-oxo-, (6S)- | MFCD30749396 | P17404 | (6S)-4-oxo-5-azaspiro[2.4]heptane-6-carboxylic acid | AKOS037644577 | DTXSID801206033 | (S)-4-Oxo-5-azaspiro[2.4]heptane-6-carboxylic acid | AS-54016 | 2102412-77-9

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC12CC(NC2=O)C(=O)O
• IUPAC Name: (6S)-4-oxo-5-azaspiro[2.4]heptane-6-carboxylic acid
• InChIKey: LFYFIPUSMXSACI-BYPYZUCNSA-N
• INCHI: 1S/C7H9NO3/c9-5(10)4-3-7(1-2-7)6(11)8-4/h4H,1-3H2,(H,8,11)(H,9,10)/t4-/m0/s1
• Isomeric SMILES: C1CC12C[C@H](NC2=O)C(=O)O
• Alternate CAS: 2102412-77-9
• PubChem CID: 129605395
• Molecular Weight: 155.15

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
                • Level9 N-acyl-L-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 - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Carbocyclic fatty acids Pyrrolidine carboxylic acids Oxoprolines Heterocyclic fatty acids Branched fatty acids Pyrrolidine-2-ones N-acyl amines Cyclopropanecarboxylic acids and derivatives Lactams Monocarboxylic acids and derivatives Carboxylic acids Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Carbocyclic fatty acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Oxoproline - Heterocyclic fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - 2-pyrrolidone - Pyrrolidone - N-acyl-amine - Fatty amide - Cyclopropanecarboxylic acid or derivatives - Pyrrolidine - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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

• Molecular Weight: 155.150 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.058 Da
• Monoisotopic Mass: 155.058 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 232.000
• 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