4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)butanoic acid - ≥95% , CAS No.781626-94-6

CAS: 781626-94-6 Cat. No.: D1009943 Molecular Weight: 315.340 EC Number: 113-011-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C(C=C(C=C2)S(=O)(=O)NCCCC(=O)O)OC1
• IUPAC Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanoic acid
• InChIKey: ITGYIUYEIZSBOC-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO6S/c15-13(16)3-1-6-14-21(17,18)10-4-5-11-12(9-10)20-8-2-7-19-11/h4-5,9,14H,1-3,6-8H2,(H,15,16)
• Molecular Weight: 315.340

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 Gamma amino acids 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
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Alkyl aryl ethers Organosulfonamides Benzenoids Aminosulfonyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Gamma amino acid or derivatives - Alkyl aryl ether - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Oxacycle - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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: 315.340 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 315.078 Da
• Monoisotopic Mass: 315.078 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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