About tert-butyl [2-[3-chloro-4-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate
tert-butyl [2-[3-chloro-4-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (PubChem CID 67287261) has the molecular formula C28H35ClF3NO6S
and a molecular weight of 606.10 g/mol. Its IUPAC name is tert-butyl [2-[3-chloro-4-[(3S)-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-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate |
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| PubChem CID | 67287261 |
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| Molecular Formula | C28H35ClF3NO6S |
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| Molecular Weight | 606.10 g/mol |
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| Exact Mass | 605.18 |
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| IUPAC Name | tert-butyl [2-[3-chloro-4-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate |
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| SMILES | CC(C)(C)OC(=O)N[C@](C)(CO)CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl |
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| 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)/t27-/m0/s1 |
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| InChIKey | PZOMEWWMWMAQTA-MHZLTWQESA-N |
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| XLogP | 8.03 |
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| TPSA | 94.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [2-[3-chloro-4-[(3S)-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-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (CID 67287261) is tert-butyl [2-[3-chloro-4-[(3S)-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-[(3S)-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-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is CC(C)(C)OC(=O)N[C@](C)(CO)CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl [2-[3-chloro-4-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?
The InChIKey is PZOMEWWMWMAQTA-MHZLTWQESA-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)/t27-/m0/s1.
What are the key properties of tert-butyl [2-[3-chloro-4-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?
tert-butyl [2-[3-chloro-4-[(3S)-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-[(3S)-4-hydroxy-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 67287261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).