About ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate
ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate (PubChem CID 72722984) has the molecular formula C21H33N5O7
and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate.
Molecular Properties
| Compound Name | ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate |
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| PubChem CID | 72722984 |
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| Molecular Formula | C21H33N5O7 |
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| Molecular Weight | 467.52 g/mol |
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| Exact Mass | 467.24 |
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| IUPAC Name | ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate |
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| SMILES | CCOC(=O)CCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1/C=N/O |
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| InChI | InChI=1S/C21H33N5O7/c1-8-31-15(27)10-9-11-22-16-14(13-24-30)12-23-17(25-16)26(18(28)32-20(2,3)4)19(29)33-21(5,6)7/h12-13,30H,8-11H2,1-7H3,(H,22,23,25)/b24-13+ |
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| InChIKey | PMKSNOWITKHKSC-ZMOGYAJESA-N |
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| XLogP | 3.72 |
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| TPSA | 152.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.52 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate (CID 72722984) is ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate is CCOC(=O)CCCNc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1/C=N/O.
What is the InChIKey of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate?
The InChIKey is PMKSNOWITKHKSC-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H33N5O7/c1-8-31-15(27)10-9-11-22-16-14(13-24-30)12-23-17(25-16)26(18(28)32-20(2,3)4)19(29)33-21(5,6)7/h12-13,30H,8-11H2,1-7H3,(H,22,23,25)/b24-13+.
What are the key properties of ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate?
ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate has a molecular weight of 467.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 72722984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).