About (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid
(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid (PubChem CID 66963982) has the molecular formula C29H27FN2O5
and a molecular weight of 502.54 g/mol. Its IUPAC name is (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid |
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| PubChem CID | 66963982 |
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| Molecular Formula | C29H27FN2O5 |
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| Molecular Weight | 502.54 g/mol |
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| Exact Mass | 502.19 |
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| IUPAC Name | (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid |
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| SMILES | Cc1cc(-c2noc(C)c2NC(=O)OCCc2ccccc2F)ccc1-c1ccc([C@@H](C)C(=O)O)cc1 |
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| InChI | InChI=1S/C29H27FN2O5/c1-17-16-23(12-13-24(17)21-10-8-20(9-11-21)18(2)28(33)34)27-26(19(3)37-32-27)31-29(35)36-15-14-22-6-4-5-7-25(22)30/h4-13,16,18H,14-15H2,1-3H3,(H,31,35)(H,33,34)/t18-/m1/s1 |
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| InChIKey | VDBDZAOQNWTVCG-GOSISDBHSA-N |
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| XLogP | 6.74 |
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| TPSA | 101.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 502.54 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid (CID 66963982) is (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid is Cc1cc(-c2noc(C)c2NC(=O)OCCc2ccccc2F)ccc1-c1ccc([C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?
The InChIKey is VDBDZAOQNWTVCG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-17-16-23(12-13-24(17)21-10-8-20(9-11-21)18(2)28(33)34)27-26(19(3)37-32-27)31-29(35)36-15-14-22-6-4-5-7-25(22)30/h4-13,16,18H,14-15H2,1-3H3,(H,31,35)(H,33,34)/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid?
(2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid has a molecular weight of 502.54 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 66963982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).