About (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10531248) has the molecular formula C35H32N2O6
and a molecular weight of 576.65 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 10531248 |
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| Molecular Formula | C35H32N2O6 |
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| Molecular Weight | 576.65 g/mol |
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| Exact Mass | 576.23 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid |
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| SMILES | COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1 |
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| InChI | InChI=1S/C35H32N2O6/c1-23-30(37-34(43-23)26-14-18-27(41-2)19-15-26)20-21-42-28-16-12-24(13-17-28)22-32(35(39)40)36-31-11-7-6-10-29(31)33(38)25-8-4-3-5-9-25/h3-19,32,36H,20-22H2,1-2H3,(H,39,40)/t32-/m0/s1 |
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| InChIKey | DOQLVUGDHRFJIU-YTTGMZPUSA-N |
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| XLogP | 6.62 |
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| TPSA | 110.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.65 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10531248) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-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-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is DOQLVUGDHRFJIU-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-23-30(37-34(43-23)26-14-18-27(41-2)19-15-26)20-21-42-28-16-12-24(13-17-28)22-32(35(39)40)36-31-11-7-6-10-29(31)33(38)25-8-4-3-5-9-25/h3-19,32,36H,20-22H2,1-2H3,(H,39,40)/t32-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 576.65 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10531248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).