About [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 137379127) has the molecular formula C23H38N3O8P
and a molecular weight of 515.54 g/mol. Its IUPAC name is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid |
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| PubChem CID | 137379127 |
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| Molecular Formula | C23H38N3O8P |
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| Molecular Weight | 515.54 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid |
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| SMILES | CCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccc(C)cc1)OCC |
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| InChI | InChI=1S/C23H38N3O8P/c1-4-33-35(32,34-5-2)16-21(28)24-13-7-6-8-20(26-23(30)31)22(29)25-19(15-27)14-18-11-9-17(3)10-12-18/h9-12,19-20,26-27H,4-8,13-16H2,1-3H3,(H,24,28)(H,25,29)(H,30,31) |
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| InChIKey | FPEZZIIHZJSMEB-UHFFFAOYSA-N |
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| XLogP | 2.20 |
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| TPSA | 163.29 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.54 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (CID 137379127) is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is CCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)NC(CO)Cc1ccc(C)cc1)OCC.
What is the InChIKey of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is FPEZZIIHZJSMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N3O8P/c1-4-33-35(32,34-5-2)16-21(28)24-13-7-6-8-20(26-23(30)31)22(29)25-19(15-27)14-18-11-9-17(3)10-12-18/h9-12,19-20,26-27H,4-8,13-16H2,1-3H3,(H,24,28)(H,25,29)(H,30,31).
What are the key properties of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 515.54 g/mol, XLogP of 2.20, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[1-hydroxy-3-(4-methylphenyl)propan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 137379127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).