About (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid
(2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid (PubChem CID 143206583) has the molecular formula C29H28FN3O3
and a molecular weight of 485.56 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid |
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| PubChem CID | 143206583 |
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| Molecular Formula | C29H28FN3O3 |
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| Molecular Weight | 485.56 g/mol |
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| Exact Mass | 485.21 |
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| IUPAC Name | (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid |
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| SMILES | CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2/C=N/C)cc1C |
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| InChI | InChI=1S/C29H28FN3O3/c1-5-36-26-9-7-6-8-22(26)21-12-10-19(14-17(21)2)27-24(16-31-4)28(32-18(3)29(34)35)23-15-20(30)11-13-25(23)33-27/h6-16,18H,5H2,1-4H3,(H,32,33)(H,34,35)/b31-16+/t18-/m1/s1 |
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| InChIKey | ZTEVRWRKVBBSKZ-UAMLYTHZSA-N |
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| XLogP | 6.35 |
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| TPSA | 83.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.56 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid (CID 143206583) is (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)O)c2/C=N/C)cc1C.
What is the InChIKey of (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid?
The InChIKey is ZTEVRWRKVBBSKZ-UAMLYTHZSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-5-36-26-9-7-6-8-22(26)21-12-10-19(14-17(21)2)27-24(16-31-4)28(32-18(3)29(34)35)23-15-20(30)11-13-25(23)33-27/h6-16,18H,5H2,1-4H3,(H,32,33)(H,34,35)/b31-16+/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid?
(2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid has a molecular weight of 485.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(2-ethoxyphenyl)-3-methylphenyl]-6-fluoro-3-(methyliminomethyl)quinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 143206583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).