About methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate (PubChem CID 59050120) has the molecular formula C41H36N2O6
and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate.
Molecular Properties
| Compound Name | methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate |
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| PubChem CID | 59050120 |
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| Molecular Formula | C41H36N2O6 |
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| Molecular Weight | 652.75 g/mol |
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| Exact Mass | 652.26 |
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| IUPAC Name | methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate |
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| SMILES | CCOc1c(Nc2cccc(-c3ccc(OC[C@H](NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)OC)cc3)c2)c(=O)c1=O |
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| InChI | InChI=1S/C41H36N2O6/c1-3-48-39-36(37(44)38(39)45)42-33-21-13-14-29(26-33)28-22-24-34(25-23-28)49-27-35(40(46)47-2)43-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-26,35,42-43H,3,27H2,1-2H3/t35-/m0/s1 |
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| InChIKey | AAYBGLOOCOWPRJ-DHUJRADRSA-N |
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| XLogP | 6.59 |
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| TPSA | 102.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.75 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate (CID 59050120) is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate is CCOc1c(Nc2cccc(-c3ccc(OC[C@H](NC(c4ccccc4)(c4ccccc4)c4ccccc4)C(=O)OC)cc3)c2)c(=O)c1=O.
What is the InChIKey of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
The InChIKey is AAYBGLOOCOWPRJ-DHUJRADRSA-N. The full InChI is InChI=1S/C41H36N2O6/c1-3-48-39-36(37(44)38(39)45)42-33-21-13-14-29(26-33)28-22-24-34(25-23-28)49-27-35(40(46)47-2)43-41(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-26,35,42-43H,3,27H2,1-2H3/t35-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate?
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate has a molecular weight of 652.75 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate is sourced from PubChem (CID 59050120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).