About methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate
methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate (PubChem CID 134905377) has the molecular formula C35H45NO5Si
and a molecular weight of 587.83 g/mol. Its IUPAC name is methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate |
|---|
| PubChem CID | 134905377 |
|---|
| Molecular Formula | C35H45NO5Si |
|---|
| Molecular Weight | 587.83 g/mol |
|---|
| Exact Mass | 587.31 |
|---|
| IUPAC Name | methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate |
|---|
| SMILES | COC(=O)[C@@](C)(OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)C1CCc2ccccc21 |
|---|
| InChI | InChI=1S/C35H45NO5Si/c1-26(2)36(33(38)41-35(6,32(37)39-7)31-23-22-27-16-14-15-21-30(27)31)24-25-40-42(34(3,4)5,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-21,26,31H,22-25H2,1-7H3/t31?,35-/m0/s1 |
|---|
| InChIKey | POSOLGCRQDQLDU-IKAUJVHPSA-N |
|---|
| XLogP | 6.07 |
|---|
| TPSA | 65.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 587.83 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate 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 methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate (CID 134905377) is methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate is COC(=O)[C@@](C)(OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)C1CCc2ccccc21.
What is the InChIKey of methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate?
The InChIKey is POSOLGCRQDQLDU-IKAUJVHPSA-N. The full InChI is InChI=1S/C35H45NO5Si/c1-26(2)36(33(38)41-35(6,32(37)39-7)31-23-22-27-16-14-15-21-30(27)31)24-25-40-42(34(3,4)5,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-21,26,31H,22-25H2,1-7H3/t31?,35-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate?
methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate has a molecular weight of 587.83 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-propan-2-ylcarbamoyl]oxy-2-(2,3-dihydro-1H-inden-1-yl)propanoate is sourced from PubChem (CID 134905377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).