About 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid
2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid (PubChem CID 46889074) has the molecular formula C28H24ClFN2O7
and a molecular weight of 554.96 g/mol. Its IUPAC name is 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid |
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| PubChem CID | 46889074 |
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| Molecular Formula | C28H24ClFN2O7 |
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| Molecular Weight | 554.96 g/mol |
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| Exact Mass | 554.13 |
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| IUPAC Name | 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid |
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| SMILES | COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F |
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| InChI | InChI=1S/C28H24ClFN2O7/c1-17(32(14-26(33)34)28(35)39-23-10-11-24(30)25(13-23)36-2)19-4-3-5-22(12-19)37-15-21-16-38-27(31-21)18-6-8-20(29)9-7-18/h3-13,16-17H,14-15H2,1-2H3,(H,33,34)/t17-/m0/s1 |
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| InChIKey | TWMQFZUKMKLRTL-KRWDZBQOSA-N |
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| XLogP | 6.37 |
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| TPSA | 111.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.96 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid (CID 46889074) is 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid is COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F.
What is the InChIKey of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
The InChIKey is TWMQFZUKMKLRTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24ClFN2O7/c1-17(32(14-26(33)34)28(35)39-23-10-11-24(30)25(13-23)36-2)19-4-3-5-22(12-19)37-15-21-16-38-27(31-21)18-6-8-20(29)9-7-18/h3-13,16-17H,14-15H2,1-2H3,(H,33,34)/t17-/m0/s1.
What are the key properties of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid has a molecular weight of 554.96 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 46889074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).