About methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate
methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate (PubChem CID 176956135) has the molecular formula C20H27BrF2N2O7
and a molecular weight of 525.34 g/mol. Its IUPAC name is methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate.
Molecular Properties
| Compound Name | methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate |
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| PubChem CID | 176956135 |
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| Molecular Formula | C20H27BrF2N2O7 |
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| Molecular Weight | 525.34 g/mol |
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| Exact Mass | 524.10 |
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| IUPAC Name | methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate |
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| SMILES | COC(=O)[C@H](C(Br)c1ccc(OC(F)F)cn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C20H27BrF2N2O7/c1-19(2,3)31-17(27)25(18(28)32-20(4,5)6)14(15(26)29-7)13(21)12-9-8-11(10-24-12)30-16(22)23/h8-10,13-14,16H,1-7H3/t13?,14-/m0/s1 |
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| InChIKey | KRNXUZHLIKRATJ-KZUDCZAMSA-N |
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| XLogP | 4.83 |
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| TPSA | 104.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.34 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate?
The IUPAC name of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate (CID 176956135) is methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate?
The canonical SMILES for methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate is COC(=O)[C@H](C(Br)c1ccc(OC(F)F)cn1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate?
The InChIKey is KRNXUZHLIKRATJ-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H27BrF2N2O7/c1-19(2,3)31-17(27)25(18(28)32-20(4,5)6)14(15(26)29-7)13(21)12-9-8-11(10-24-12)30-16(22)23/h8-10,13-14,16H,1-7H3/t13?,14-/m0/s1.
What are the key properties of methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate?
methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate has a molecular weight of 525.34 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-bromo-3-[5-(difluoromethoxy)-2-pyridinyl]propanoate is sourced from PubChem (CID 176956135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).