tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate

C28H35ClF3NO6S — CID 67287266

About tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate

tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (PubChem CID 67287266) has the molecular formula C28H35ClF3NO6S and a molecular weight of 606.10 g/mol. Its IUPAC name is tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate
• PubChem CID: 67287266
• Molecular Formula: C28H35ClF3NO6S
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.18
• IUPAC Name: tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate
• SMILES: CC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H35ClF3NO6S/c1-25(2,3)38-23(35)33-27(7,16-34)13-12-17-8-10-19(15-20(17)29)40-22-14-18(28(30,31)32)9-11-21(22)37-24(36)39-26(4,5)6/h8-11,14-15,34H,12-13,16H2,1-7H3,(H,33,35)
• InChIKey: PZOMEWWMWMAQTA-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

The IUPAC name of tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (CID 67287266) is tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is CC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

The InChIKey is PZOMEWWMWMAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3NO6S/c1-25(2,3)38-23(35)33-27(7,16-34)13-12-17-8-10-19(15-20(17)29)40-22-14-18(28(30,31)32)9-11-21(22)37-24(36)39-26(4,5)6/h8-11,14-15,34H,12-13,16H2,1-7H3,(H,33,35).

What are the key properties of tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate has a molecular weight of 606.10 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[3-chloro-4-[4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 67287266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).