About (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10674474) has the molecular formula C34H29FN2O5
and a molecular weight of 564.61 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 10674474 |
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| Molecular Formula | C34H29FN2O5 |
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| Molecular Weight | 564.61 g/mol |
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| Exact Mass | 564.21 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid |
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| SMILES | Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 |
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| InChI | InChI=1S/C34H29FN2O5/c1-22-29(37-33(42-22)25-13-15-26(35)16-14-25)19-20-41-27-17-11-23(12-18-27)21-31(34(39)40)36-30-10-6-5-9-28(30)32(38)24-7-3-2-4-8-24/h2-18,31,36H,19-21H2,1H3,(H,39,40)/t31-/m0/s1 |
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| InChIKey | QTRNCEZOJHHDGS-HKBQPEDESA-N |
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| XLogP | 6.75 |
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| TPSA | 101.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.61 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10674474) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is QTRNCEZOJHHDGS-HKBQPEDESA-N. The full InChI is InChI=1S/C34H29FN2O5/c1-22-29(37-33(42-22)25-13-15-26(35)16-14-25)19-20-41-27-17-11-23(12-18-27)21-31(34(39)40)36-30-10-6-5-9-28(30)32(38)24-7-3-2-4-8-24/h2-18,31,36H,19-21H2,1H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 564.61 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10674474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).