About 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983587) has the molecular formula C26H31N3O4S
and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983587 |
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| Molecular Formula | C26H31N3O4S |
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| Molecular Weight | 481.62 g/mol |
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| Exact Mass | 481.20 |
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| IUPAC Name | 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1cc(C)ccc1C |
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| InChI | InChI=1S/C26H31N3O4S/c1-16-7-8-17(2)21(15-16)28-24(30)22-18(3)27-23(29(22)13-14-33-6)19-9-11-20(12-10-19)34-26(4,5)25(31)32/h7-12,15H,13-14H2,1-6H3,(H,28,30)(H,31,32) |
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| InChIKey | JCTVQYCDTDHIKZ-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.62 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983587) is 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C)c1C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is JCTVQYCDTDHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-16-7-8-17(2)21(15-16)28-24(30)22-18(3)27-23(29(22)13-14-33-6)19-9-11-20(12-10-19)34-26(4,5)25(31)32/h7-12,15H,13-14H2,1-6H3,(H,28,30)(H,31,32).
What are the key properties of 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 481.62 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2,5-dimethylphenyl)carbamoyl]-1-(2-methoxyethyl)-4-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).