2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(2-phenylacetamido)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 192727
• Molecular Formular: C18H19Cl3N2O5S
• Molecular Mass: 481.77786
• Monoisotopic Mass: 480.00802576
• SMILES: N12[C@H](S(=O)C([C@@H]1C(=O)OCC(Cl)(Cl)Cl)(C)C)[C@@H](C2=O)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1S(=O)C([C@@H]2C(=O)OCC(Cl)(Cl)Cl)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H19Cl3N2O5S/c1-17(2)13(16(26)28-9-18(19,20)21)23-14(25)12(15(23)29(17)27)22-11(24)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13+,15-,29?/m1/s1
• InChIKey: YAAZDVWYKQUGLX-TVLWPHTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(2-phenylacetamido)-4λ^4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: 2,2,2-trichloroethyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(2-phenylacetamido)-4λ^4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164248637
• PubChem CID: 7088467

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.5538919
• LogD (pH = 7.4): 1.5535101
• Log P: 1.5538968
• Molar Refractivity: 110.6231 cm^3
• Polarizability: 43.560806 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.3976145
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds