(6R,7R)-7-Amino-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid , CAS No.80370-59-8

CAS: 80370-59-8 Cat. No.: R1308062 Molecular Weight: 340.37 PubChem CID: 11221491

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)CSC(=O)C3=CC=CO3
• IUPAC Name: (6R,7R)-7-amino-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: ZMPDMYFTSINIIZ-LDYMZIIASA-N
• INCHI: 1S/C13H12N2O5S2/c14-8-10(16)15-9(12(17)18)6(4-21-11(8)15)5-22-13(19)7-2-1-3-20-7/h1-3,8,11H,4-5,14H2,(H,17,18)/t8-,11-/m1/s1
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CSC(=O)C3=CC=CO3
• PubChem CID: 11221491
• Molecular Weight: 340.37

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

• 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: Alpha amino acids and derivatives
• Alternative Parents: Cephems Furoic acid and derivatives 1,3-thiazines Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids Azetidines Carbothioic S-esters Thioesters Oxacyclic compounds Sulfenyl compounds Dialkylthioethers Thiohemiaminal derivatives Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Cephem - Furoic acid or derivatives - Meta-thiazine - Beta-lactam - Furan - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid - Azetidine - Carbothioic s-ester - Carboxamide group - Lactam - Thiocarboxylic acid ester - Azacycle - Oxacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Thiocarboxylic acid or derivatives - Hemithioaminal - Thioether - Organic nitrogen compound - Organic oxygen compound - Primary aliphatic amine - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 340.400 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 340.019 Da
• Monoisotopic Mass: 340.019 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 565.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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