About (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
(3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 46234730) has the molecular formula C27H24FN3O4S
and a molecular weight of 505.57 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid |
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| PubChem CID | 46234730 |
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| Molecular Formula | C27H24FN3O4S |
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| Molecular Weight | 505.57 g/mol |
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| Exact Mass | 505.15 |
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| IUPAC Name | (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid |
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| SMILES | COc1ccc(-c2c(F)cccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cn1 |
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| InChI | InChI=1S/C27H24FN3O4S/c1-31(26(34)19(14-24(32)33)13-17-7-4-3-5-8-17)27-30-22(16-36-27)20-9-6-10-21(28)25(20)18-11-12-23(35-2)29-15-18/h3-12,15-16,19H,13-14H2,1-2H3,(H,32,33)/t19-/m1/s1 |
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| InChIKey | MRNQINKWYSRLOM-LJQANCHMSA-N |
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| XLogP | 5.32 |
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| TPSA | 92.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.57 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 46234730) is (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(-c2c(F)cccc2-c2csc(N(C)C(=O)[C@@H](CC(=O)O)Cc3ccccc3)n2)cn1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is MRNQINKWYSRLOM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-31(26(34)19(14-24(32)33)13-17-7-4-3-5-8-17)27-30-22(16-36-27)20-9-6-10-21(28)25(20)18-11-12-23(35-2)29-15-18/h3-12,15-16,19H,13-14H2,1-2H3,(H,32,33)/t19-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[3-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 46234730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).