About 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid
3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 67589196) has the molecular formula C28H32N2O7
and a molecular weight of 508.57 g/mol. Its IUPAC name is 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid.
Molecular Properties
| Compound Name | 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid |
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| PubChem CID | 67589196 |
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| Molecular Formula | C28H32N2O7 |
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| Molecular Weight | 508.57 g/mol |
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| Exact Mass | 508.22 |
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| IUPAC Name | 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid |
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| SMILES | COc1ccccc1OC(=O)C(O)CN(CC(C)C)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1 |
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| InChI | InChI=1S/C28H32N2O7/c1-18(2)16-30(17-23(31)27(34)37-25-11-7-6-10-24(25)36-3)28(35)29-22(15-26(32)33)21-13-12-19-8-4-5-9-20(19)14-21/h4-14,18,22-23,31H,15-17H2,1-3H3,(H,29,35)(H,32,33) |
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| InChIKey | VXACLEZNRJZTCO-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 125.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.57 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 67589196) is 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid is COc1ccccc1OC(=O)C(O)CN(CC(C)C)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is VXACLEZNRJZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-18(2)16-30(17-23(31)27(34)37-25-11-7-6-10-24(25)36-3)28(35)29-22(15-26(32)33)21-13-12-19-8-4-5-9-20(19)14-21/h4-14,18,22-23,31H,15-17H2,1-3H3,(H,29,35)(H,32,33).
What are the key properties of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 508.57 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 67589196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).