About (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10674509) has the molecular formula C33H30N2O5S
and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 10674509 |
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| Molecular Formula | C33H30N2O5S |
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| Molecular Weight | 566.68 g/mol |
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| Exact Mass | 566.19 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid |
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| SMILES | Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1 |
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| InChI | InChI=1S/C33H30N2O5S/c1-21-12-17-30(41-21)32-35-27(22(2)40-32)18-19-39-25-15-13-23(14-16-25)20-29(33(37)38)34-28-11-7-6-10-26(28)31(36)24-8-4-3-5-9-24/h3-17,29,34H,18-20H2,1-2H3,(H,37,38)/t29-/m0/s1 |
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| InChIKey | GJMBGBJEWHGMAR-LJAQVGFWSA-N |
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| XLogP | 6.98 |
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| TPSA | 101.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.68 |
| LogP ≤ 5 | 6.98 |
| 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-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10674509) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is GJMBGBJEWHGMAR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30N2O5S/c1-21-12-17-30(41-21)32-35-27(22(2)40-32)18-19-39-25-15-13-23(14-16-25)20-29(33(37)38)34-28-11-7-6-10-26(28)31(36)24-8-4-3-5-9-24/h3-17,29,34H,18-20H2,1-2H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 566.68 g/mol, XLogP of 6.98, 12 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-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10674509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).