About (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 54437595) has the molecular formula C32H31FN2O5
and a molecular weight of 542.61 g/mol. Its IUPAC name is (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid |
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| PubChem CID | 54437595 |
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| Molecular Formula | C32H31FN2O5 |
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| Molecular Weight | 542.61 g/mol |
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| Exact Mass | 542.22 |
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| IUPAC Name | (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid |
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| SMILES | O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
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| InChI | InChI=1S/C32H31FN2O5/c33-26-14-12-24(13-15-26)28-20-25(23-7-3-1-4-8-23)21-31(35-28)40-18-6-2-5-9-30(37)34-29(32(38)39)19-22-10-16-27(36)17-11-22/h1,3-4,7-8,10-17,20-21,29,36H,2,5-6,9,18-19H2,(H,34,37)(H,38,39)/t29-/m0/s1 |
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| InChIKey | WLUWVGSDGCNLMH-LJAQVGFWSA-N |
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| XLogP | 6.01 |
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| TPSA | 108.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.61 |
| LogP ≤ 5 | 6.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 54437595) is (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WLUWVGSDGCNLMH-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31FN2O5/c33-26-14-12-24(13-15-26)28-20-25(23-7-3-1-4-8-23)21-31(35-28)40-18-6-2-5-9-30(37)34-29(32(38)39)19-22-10-16-27(36)17-11-22/h1,3-4,7-8,10-17,20-21,29,36H,2,5-6,9,18-19H2,(H,34,37)(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 542.61 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 54437595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).