(2S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

• ChemBase ID: 119447
• Molecular Formular: C10H12N4O5S
• Molecular Mass: 300.29108
• Monoisotopic Mass: 300.0528405
• SMILES: S1(=O)(=O)C([C@@H](N2[C@H]1CC2=O)C(=O)O)(Cn1nncc1)C
• Canonical SMILES: OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)Cn1ccnn1
• InChI: InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10?/m1/s1
• InChIKey: LPQZKKCYTLCDGQ-HHCGNCNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-3-methyl-4,4,7-trioxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• IUPAC Traditional name: (2S,5R)-3-methyl-4,4,7-trioxo-3-(1,2,3-triazol-1-ylmethyl)-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Synonyms: (2S,5R)-3-((1H-1,2,3-triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

Database IDs

• PubChem SID: 162107973
• PubChem CID: 9927155

CALCULATED PROPERTIES

• Acid pKa: 2.8620825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.9903479
• LogD (pH = 7.4): -4.8887963
• Log P: -1.3995085
• Molar Refractivity: 74.8153 cm^3
• Polarizability: 25.784103 Å^3
• Polar Surface Area: 122.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds