About tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate
tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate (PubChem CID 135296832) has the molecular formula C26H31ClF2NO5P
and a molecular weight of 541.96 g/mol. Its IUPAC name is tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate.
Molecular Properties
| Compound Name | tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate |
|---|
| PubChem CID | 135296832 |
|---|
| Molecular Formula | C26H31ClF2NO5P |
|---|
| Molecular Weight | 541.96 g/mol |
|---|
| Exact Mass | 541.16 |
|---|
| IUPAC Name | tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate |
|---|
| SMILES | CC(C)(C)OC(=O)C(Cc1ccccc1)N(CCC(=O)c1c(F)ccc(Cl)c1F)C(=O)CP(C)(C)=O |
|---|
| InChI | InChI=1S/C26H31ClF2NO5P/c1-26(2,3)35-25(33)20(15-17-9-7-6-8-10-17)30(22(32)16-36(4,5)34)14-13-21(31)23-19(28)12-11-18(27)24(23)29/h6-12,20H,13-16H2,1-5H3 |
|---|
| InChIKey | RZJBTYXQJDRIIL-UHFFFAOYSA-N |
|---|
| XLogP | 5.60 |
|---|
| TPSA | 80.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 541.96 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate 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 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate (CID 135296832) is tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)N(CCC(=O)c1c(F)ccc(Cl)c1F)C(=O)CP(C)(C)=O.
What is the InChIKey of tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate?
The InChIKey is RZJBTYXQJDRIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2NO5P/c1-26(2,3)35-25(33)20(15-17-9-7-6-8-10-17)30(22(32)16-36(4,5)34)14-13-21(31)23-19(28)12-11-18(27)24(23)29/h6-12,20H,13-16H2,1-5H3.
What are the key properties of tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate?
tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate has a molecular weight of 541.96 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(3-chloro-2,6-difluorophenyl)-3-oxopropyl]-(2-dimethylphosphorylacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 135296832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).