(R)-3-Aminooxetan-2-one 4-methylbenzenesulfonate - ≥95% , CAS No.149572-97-4

CAS: 149572-97-4 Cat. No.: R191051 Molecular Weight: 259.28 PubChem CID: 53482064

GRADE & PURITY ≥95%

Synonyms

149572-97-4|(R)-3-aminooxetan-2-one 4-methylbenzenesulfonate|(R)-3-Amino-2-oxetanone p-toluenesulfonic acid salt|(3R)-3-aminooxetan-2-one;4-methylbenzenesulfonic acid|2-Oxetanone, 3-amino-, (R)-, 4-methylbenzenesulfonate|(R)-3-Aminooxetan-2-one4-methylben

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

149572-97-4 | (R)-3-aminooxetan-2-one 4-methylbenzenesulfonate | (R)-3-Amino-2-oxetanone p-toluenesulfonic acid salt | (3R)-3-aminooxetan-2-one;4-methylbenzenesulfonic acid | 2-Oxetanone, 3-amino-, (R)-, 4-methylbenzenesulfonate | (R)-3-Aminooxetan-2-one4-methylben

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1C(C(=O)O1)N
• IUPAC Name: (3R)-3-aminooxetan-2-one;4-methylbenzenesulfonic acid
• InChIKey: AHPNSUJOZQROEQ-ARGLLVQISA-N
• INCHI: 1S/C7H8O3S.C3H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-6-3(2)5/h2-5H,1H3,(H,8,9,10);2H,1,4H2/t;2-/m.1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](C(=O)O1)N
• PubChem CID: 53482064
• Molecular Weight: 259.28

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Beta propiolactones Oxetanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - P-methylbenzenesulfonate - Benzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Monocyclic benzene moiety - Benzenoid - Beta_propiolactone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Oxetane - Lactone - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Organosulfur compound - Primary amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Associated Targets(non-human)

Gria2 Glutamate receptor ionotropic, AMPA (2103 Activities)

Discover Target: Gria2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 259.279 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 259.051 Da
• Monoisotopic Mass: 259.051 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 287.000
• 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: 2

XLogP3