About tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (PubChem CID 58022586) has the molecular formula C24H30ClF2NO3S
and a molecular weight of 486.02 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate |
|---|
| PubChem CID | 58022586 |
|---|
| Molecular Formula | C24H30ClF2NO3S |
|---|
| Molecular Weight | 486.02 g/mol |
|---|
| Exact Mass | 485.16 |
|---|
| IUPAC Name | tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate |
|---|
| SMILES | CC(C)(C)OC(=O)N[C@@](C)(CO)CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl |
|---|
| InChI | InChI=1S/C24H30ClF2NO3S/c1-23(2,3)31-22(30)28-24(4,15-29)12-6-8-16-10-11-19(14-20(16)25)32-18-9-5-7-17(13-18)21(26)27/h5,7,9-11,13-14,21,29H,6,8,12,15H2,1-4H3,(H,28,30)/t24-/m1/s1 |
|---|
| InChIKey | XKHQXNRXWMHGBB-XMMPIXPASA-N |
|---|
| XLogP | 7.03 |
|---|
| TPSA | 58.56 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 486.02 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate (CID 58022586) is tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C)(CO)CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
The InChIKey is XKHQXNRXWMHGBB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30ClF2NO3S/c1-23(2,3)31-22(30)28-24(4,15-29)12-6-8-16-10-11-19(14-20(16)25)32-18-9-5-7-17(13-18)21(26)27/h5,7,9-11,13-14,21,29H,6,8,12,15H2,1-4H3,(H,28,30)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate has a molecular weight of 486.02 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 58022586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).