diphenylmethyl (6R,7R)-7-{[(tert-butoxy)carbonyl]amino}-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 288273
• Molecular Formular: C26H27ClN2O5S
• Molecular Mass: 515.02098
• Monoisotopic Mass: 514.13292065
• SMILES: O=C(C1=C(CCl)CS[C@H]2N1C(=O)[C@H]2NC(=O)OC(C)(C)C)OC(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2[C@H](SC1)[C@@H](C2=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H27ClN2O5S/c1-26(2,3)34-25(32)28-19-22(30)29-20(18(14-27)15-35-23(19)29)24(31)33-21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19,21,23H,14-15H2,1-3H3,(H,28,32)/t19-,23-/m1/s1
• InChIKey: SYRVNJKDYWWNHD-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylmethyl (6R,7R)-7-{[(tert-butoxy)carbonyl]amino}-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: diphenylmethyl (6R,7R)-7-[(tert-butoxycarbonyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: (6R,7R)-Benzhydryl 7-((tert-butoxycarbonyl)amino)-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Database IDs

• CAS Number: 112028-91-8
• PubChem SID: 180673804
• PubChem CID: 11756232

CALCULATED PROPERTIES

• Acid pKa: 11.9452915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7437096
• LogD (pH = 7.4): 4.7436976
• Log P: 4.7437096
• Molar Refractivity: 135.1754 cm^3
• Polarizability: 52.79673 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%