About (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
(3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53303290) has the molecular formula C26H28FN3O5S
and a molecular weight of 513.59 g/mol. Its IUPAC name is (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid |
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| PubChem CID | 53303290 |
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| Molecular Formula | C26H28FN3O5S |
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| Molecular Weight | 513.59 g/mol |
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| Exact Mass | 513.17 |
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| IUPAC Name | (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid |
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| SMILES | COc1ccc(-c2ccc(F)cc2-c2csc(N(C)C(=O)C(CC(=O)O)CC3CCOCC3)n2)cn1 |
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| InChI | InChI=1S/C26H28FN3O5S/c1-30(25(33)18(12-24(31)32)11-16-7-9-35-10-8-16)26-29-22(15-36-26)21-13-19(27)4-5-20(21)17-3-6-23(34-2)28-14-17/h3-6,13-16,18H,7-12H2,1-2H3,(H,31,32) |
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| InChIKey | SMABONAYBRPHQW-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 101.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 513.59 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53303290) is (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is COc1ccc(-c2ccc(F)cc2-c2csc(N(C)C(=O)C(CC(=O)O)CC3CCOCC3)n2)cn1.
What is the InChIKey of (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is SMABONAYBRPHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-30(25(33)18(12-24(31)32)11-16-7-9-35-10-8-16)26-29-22(15-36-26)21-13-19(27)4-5-20(21)17-3-6-23(34-2)28-14-17/h3-6,13-16,18H,7-12H2,1-2H3,(H,31,32).
What are the key properties of (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 513.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53303290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).