About (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
(2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11664115) has the molecular formula C30H29FN2O6S
and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid |
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| PubChem CID | 11664115 |
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| Molecular Formula | C30H29FN2O6S |
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| Molecular Weight | 564.64 g/mol |
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| Exact Mass | 564.17 |
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| IUPAC Name | (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid |
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| SMILES | Cc1cccc(Oc2ccc(OCc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c(F)c4)cc3)cc2)n1 |
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| InChI | InChI=1S/C30H29FN2O6S/c1-19(2)29(30(34)35)33-40(36,37)27-16-11-23(17-26(27)31)22-9-7-21(8-10-22)18-38-24-12-14-25(15-13-24)39-28-6-4-5-20(3)32-28/h4-17,19,29,33H,18H2,1-3H3,(H,34,35)/t29-/m1/s1 |
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| InChIKey | TURPPDRQAQZPAD-GDLZYMKVSA-N |
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| XLogP | 5.95 |
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| TPSA | 114.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.64 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11664115) is (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1cccc(Oc2ccc(OCc3ccc(-c4ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c(F)c4)cc3)cc2)n1.
What is the InChIKey of (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is TURPPDRQAQZPAD-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H29FN2O6S/c1-19(2)29(30(34)35)33-40(36,37)27-16-11-23(17-26(27)31)22-9-7-21(8-10-22)18-38-24-12-14-25(15-13-24)39-28-6-4-5-20(3)32-28/h4-17,19,29,33H,18H2,1-3H3,(H,34,35)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 564.64 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-fluoro-4-[4-[[4-[(6-methyl-2-pyridinyl)oxy]phenoxy]methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11664115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).