About 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid
2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid (PubChem CID 71547558) has the molecular formula C30H33FN2O6
and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid |
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| PubChem CID | 71547558 |
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| Molecular Formula | C30H33FN2O6 |
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| Molecular Weight | 536.60 g/mol |
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| Exact Mass | 536.23 |
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| IUPAC Name | 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid |
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| SMILES | CC(C)CC1(O)CN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1 |
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| InChI | InChI=1S/C30H33FN2O6/c1-19(2)16-30(37)17-33(18-30)28(36)32-22-13-25(15-26(14-22)39-24-11-7-21(31)8-12-24)38-23-9-5-20(6-10-23)29(3,4)27(34)35/h5-15,19,37H,16-18H2,1-4H3,(H,32,36)(H,34,35) |
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| InChIKey | HKSAGIGRQWXHMH-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 108.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.60 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid (CID 71547558) is 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid is CC(C)CC1(O)CN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1.
What is the InChIKey of 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is HKSAGIGRQWXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-19(2)16-30(37)17-33(18-30)28(36)32-22-13-25(15-26(14-22)39-24-11-7-21(31)8-12-24)38-23-9-5-20(6-10-23)29(3,4)27(34)35/h5-15,19,37H,16-18H2,1-4H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid?
2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 536.60 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 71547558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).