2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-methylbutanoic acid - ≥97% , CAS No.477858-29-0

CAS: 477858-29-0 Cat. No.: D1052114 Molecular Weight: 235.3 PubChem CID: 2767996

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)N1CCS(=O)(=O)CC1
• IUPAC Name: 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
• InChIKey: PFROBWBWLBKUAR-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO4S/c1-7(2)8(9(11)12)10-3-5-15(13,14)6-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
• Isomeric SMILES: CC(C)C(C(=O)O)N1CCS(=O)(=O)CC1
• PubChem CID: 2767996
• Molecular Weight: 235.3

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 Valine 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: Valine and derivatives
• Alternative Parents: Alpha amino acids Methyl-branched fatty acids Heterocyclic fatty acids Thiomorpholines Sulfones Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid - Branched fatty acid - Heterocyclic fatty acid - Methyl-branched fatty acid - 1,4-thiazinane - Fatty acid - Fatty acyl - Sulfone - Tertiary amine - Amino acid - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 235.300 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.088 Da
• Monoisotopic Mass: 235.088 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 317.000
• 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