About methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 58378869) has the molecular formula C27H27F2NO6S
and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
Molecular Properties
| Compound Name | methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate |
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| PubChem CID | 58378869 |
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| Molecular Formula | C27H27F2NO6S |
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| Molecular Weight | 531.58 g/mol |
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| Exact Mass | 531.15 |
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| IUPAC Name | methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate |
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| SMILES | COC(=O)[C@@H](NC(=O)OC(C)(C)C)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1 |
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| InChI | InChI=1S/C27H27F2NO6S/c1-27(2,3)36-26(32)30-24(25(31)35-4)19-7-5-6-17(14-19)16-37(33,34)21-11-8-18(9-12-21)22-13-10-20(28)15-23(22)29/h5-15,24H,16H2,1-4H3,(H,30,32)/t24-/m0/s1 |
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| InChIKey | DAEGIAGPOYUUIV-DEOSSOPVSA-N |
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| XLogP | 5.34 |
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| TPSA | 98.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.58 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 58378869) is methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is DAEGIAGPOYUUIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27F2NO6S/c1-27(2,3)36-26(32)30-24(25(31)35-4)19-7-5-6-17(14-19)16-37(33,34)21-11-8-18(9-12-21)22-13-10-20(28)15-23(22)29/h5-15,24H,16H2,1-4H3,(H,30,32)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 531.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 58378869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).