About (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid
(2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 67588597) has the molecular formula C32H40N2O5
and a molecular weight of 532.68 g/mol. Its IUPAC name is (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid |
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| PubChem CID | 67588597 |
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| Molecular Formula | C32H40N2O5 |
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| Molecular Weight | 532.68 g/mol |
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| Exact Mass | 532.29 |
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| IUPAC Name | (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid |
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| SMILES | CCCCOC(=O)CCN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc2ccccc2c1)C(=O)O |
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| InChI | InChI=1S/C32H40N2O5/c1-4-5-19-39-29(35)17-18-34(23-24(2)3)31(38)33-32(30(36)37,21-25-11-7-6-8-12-25)22-26-15-16-27-13-9-10-14-28(27)20-26/h6-16,20,24H,4-5,17-19,21-23H2,1-3H3,(H,33,38)(H,36,37)/t32-/m0/s1 |
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| InChIKey | DVEXEDKQYLXUKR-YTTGMZPUSA-N |
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| XLogP | 5.85 |
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| TPSA | 95.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.68 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 67588597) is (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid is CCCCOC(=O)CCN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is DVEXEDKQYLXUKR-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-4-5-19-39-29(35)17-18-34(23-24(2)3)31(38)33-32(30(36)37,21-25-11-7-6-8-12-25)22-26-15-16-27-13-9-10-14-28(27)20-26/h6-16,20,24H,4-5,17-19,21-23H2,1-3H3,(H,33,38)(H,36,37)/t32-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 532.68 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-[[(3-butoxy-3-oxopropyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 67588597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).