About 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid (PubChem CID 11477650) has the molecular formula C32H43NO4
and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid.
Molecular Properties
| Compound Name | 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid |
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| PubChem CID | 11477650 |
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| Molecular Formula | C32H43NO4 |
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| Molecular Weight | 505.70 g/mol |
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| Exact Mass | 505.32 |
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| IUPAC Name | 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid |
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| SMILES | CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1 |
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| InChI | InChI=1S/C32H43NO4/c1-7-32(8-2,27-14-15-28(23(4)21-27)29(34)33(6)24(5)30(35)36)26-13-12-25(22(3)20-26)16-19-31(37)17-10-9-11-18-31/h12-16,19-21,24,37H,7-11,17-18H2,1-6H3,(H,35,36)/b19-16+ |
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| InChIKey | KKKCPQKJKJAKFW-KNTRCKAVSA-N |
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| XLogP | 6.66 |
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| TPSA | 77.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.70 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid (CID 11477650) is 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid is CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(C(=O)N(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
The InChIKey is KKKCPQKJKJAKFW-KNTRCKAVSA-N. The full InChI is InChI=1S/C32H43NO4/c1-7-32(8-2,27-14-15-28(23(4)21-27)29(34)33(6)24(5)30(35)36)26-13-12-25(22(3)20-26)16-19-31(37)17-10-9-11-18-31/h12-16,19-21,24,37H,7-11,17-18H2,1-6H3,(H,35,36)/b19-16+.
What are the key properties of 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid?
2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid has a molecular weight of 505.70 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 11477650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).