About 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid (PubChem CID 50923255) has the molecular formula C28H26FN3O5
and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid |
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| PubChem CID | 50923255 |
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| Molecular Formula | C28H26FN3O5 |
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| Molecular Weight | 503.53 g/mol |
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| Exact Mass | 503.19 |
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| IUPAC Name | 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid |
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| SMILES | Cc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cn3)cc2)c1NC(=O)OC(C)c1ccccc1F |
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| InChI | InChI=1S/C28H26FN3O5/c1-16(21-7-5-6-8-22(21)29)36-27(35)31-24-17(2)37-32-25(24)19-11-9-18(10-12-19)23-14-13-20(15-30-23)28(3,4)26(33)34/h5-16H,1-4H3,(H,31,35)(H,33,34) |
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| InChIKey | XAAMWDLAWABHOM-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 114.55 Ų |
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| H-Bond Donors | 2 |
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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 | 503.53 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid (CID 50923255) is 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid is Cc1onc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cn3)cc2)c1NC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The InChIKey is XAAMWDLAWABHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-16(21-7-5-6-8-22(21)29)36-27(35)31-24-17(2)37-32-25(24)19-11-9-18(10-12-19)23-14-13-20(15-30-23)28(3,4)26(33)34/h5-16H,1-4H3,(H,31,35)(H,33,34).
What are the key properties of 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid has a molecular weight of 503.53 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 50923255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).