About diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate (PubChem CID 58672858) has the molecular formula C28H34F3NO6S
and a molecular weight of 569.64 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate.
Molecular Properties
| Compound Name | diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate |
|---|
| PubChem CID | 58672858 |
|---|
| Molecular Formula | C28H34F3NO6S |
|---|
| Molecular Weight | 569.64 g/mol |
|---|
| Exact Mass | 569.21 |
|---|
| IUPAC Name | diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate |
|---|
| SMILES | CCOC(=O)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC |
|---|
| InChI | InChI=1S/C28H34F3NO6S/c1-6-36-23(33)27(24(34)37-7-2,32-25(35)38-26(3,4)5)17-9-10-19-13-15-21(16-14-19)39-22-12-8-11-20(18-22)28(29,30)31/h8,11-16,18H,6-7,9-10,17H2,1-5H3,(H,32,35) |
|---|
| InChIKey | RJAADSHNMHCSIB-UHFFFAOYSA-N |
|---|
| XLogP | 6.57 |
|---|
| TPSA | 90.93 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 569.64 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate 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 diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate (CID 58672858) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate is CCOC(=O)C(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
The InChIKey is RJAADSHNMHCSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO6S/c1-6-36-23(33)27(24(34)37-7-2,32-25(35)38-26(3,4)5)17-9-10-19-13-15-21(16-14-19)39-22-12-8-11-20(18-22)28(29,30)31/h8,11-16,18H,6-7,9-10,17H2,1-5H3,(H,32,35).
What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate?
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate has a molecular weight of 569.64 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propanedioate is sourced from PubChem (CID 58672858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).