About 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 175585796) has the molecular formula C23H27FN6O5
and a molecular weight of 486.50 g/mol. Its IUPAC name is 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
Molecular Properties
| Compound Name | 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid |
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| PubChem CID | 175585796 |
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| Molecular Formula | C23H27FN6O5 |
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| Molecular Weight | 486.50 g/mol |
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| Exact Mass | 486.20 |
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| IUPAC Name | 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid |
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| SMILES | CC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3cccnc3)cc2F)n1 |
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| InChI | InChI=1S/C23H27FN6O5/c1-23(2,3)35-22(33)26-16(11-20(31)32)14-30-28-21(27-29-30)18-7-6-17(12-19(18)24)34-10-8-15-5-4-9-25-13-15/h4-7,9,12-13,16H,8,10-11,14H2,1-3H3,(H,26,33)(H,31,32) |
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| InChIKey | MUUAOUNIBNIFSW-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 141.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.50 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 175585796) is 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cn1nnc(-c2ccc(OCCc3cccnc3)cc2F)n1.
What is the InChIKey of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MUUAOUNIBNIFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O5/c1-23(2,3)35-22(33)26-16(11-20(31)32)14-30-28-21(27-29-30)18-7-6-17(12-19(18)24)34-10-8-15-5-4-9-25-13-15/h4-7,9,12-13,16H,8,10-11,14H2,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 486.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-4-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 175585796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).