About methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate
methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate (PubChem CID 91540488) has the molecular formula C24H27N3O7S
and a molecular weight of 501.56 g/mol. Its IUPAC name is methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate.
Molecular Properties
| Compound Name | methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate |
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| PubChem CID | 91540488 |
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| Molecular Formula | C24H27N3O7S |
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| Molecular Weight | 501.56 g/mol |
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| Exact Mass | 501.16 |
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| IUPAC Name | methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate |
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| SMILES | CCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(C)(=O)=O)C(=O)OC)cc3)c2)c(=O)c1=O.[H]N=C |
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| InChI | InChI=1S/C23H24N2O7S.CH3N/c1-4-32-22-19(20(26)21(22)27)24-17-7-5-6-16(13-17)15-10-8-14(9-11-15)12-18(23(28)31-2)25-33(3,29)30;1-2/h5-11,13,18,24-25H,4,12H2,1-3H3;2H,1H2/t18-;/m0./s1 |
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| InChIKey | IMUKOFOIOOVJQC-FERBBOLQSA-N |
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| XLogP | 1.99 |
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| TPSA | 151.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.56 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
The IUPAC name of methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate (CID 91540488) is methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate.
What is the SMILES notation for methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
The canonical SMILES for methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate is CCOc1c(Nc2cccc(-c3ccc(C[C@H](NS(C)(=O)=O)C(=O)OC)cc3)c2)c(=O)c1=O.[H]N=C.
What is the InChIKey of methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
The InChIKey is IMUKOFOIOOVJQC-FERBBOLQSA-N. The full InChI is InChI=1S/C23H24N2O7S.CH3N/c1-4-32-22-19(20(26)21(22)27)24-17-7-5-6-16(13-17)15-10-8-14(9-11-15)12-18(23(28)31-2)25-33(3,29)30;1-2/h5-11,13,18,24-25H,4,12H2,1-3H3;2H,1H2/t18-;/m0./s1.
What are the key properties of methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate?
methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate has a molecular weight of 501.56 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanimine;methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-(methanesulfonamido)propanoate is sourced from PubChem (CID 91540488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).