About [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 137379145) has the molecular formula C18H36N3O8P
and a molecular weight of 453.47 g/mol. Its IUPAC name is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid |
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| PubChem CID | 137379145 |
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| Molecular Formula | C18H36N3O8P |
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| Molecular Weight | 453.47 g/mol |
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| Exact Mass | 453.22 |
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| IUPAC Name | [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid |
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| SMILES | CCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)N[C@H](CO)C(C)C)OCC |
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| InChI | InChI=1S/C18H36N3O8P/c1-5-28-30(27,29-6-2)12-16(23)19-10-8-7-9-14(21-18(25)26)17(24)20-15(11-22)13(3)4/h13-15,21-22H,5-12H2,1-4H3,(H,19,23)(H,20,24)(H,25,26)/t14?,15-/m1/s1 |
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| InChIKey | GORWGQUDTWPFQB-YSSOQSIOSA-N |
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| XLogP | 1.31 |
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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 | 16 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.47 |
| LogP ≤ 5 | 1.31 |
| 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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid (CID 137379145) is [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is CCOP(=O)(CC(=O)NCCCCC(NC(=O)O)C(=O)N[C@H](CO)C(C)C)OCC.
What is the InChIKey of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is GORWGQUDTWPFQB-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H36N3O8P/c1-5-28-30(27,29-6-2)12-16(23)19-10-8-7-9-14(21-18(25)26)17(24)20-15(11-22)13(3)4/h13-15,21-22H,5-12H2,1-4H3,(H,19,23)(H,20,24)(H,25,26)/t14?,15-/m1/s1.
What are the key properties of [6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid?
[6-[(2-diethoxyphosphorylacetyl)amino]-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 453.47 g/mol, XLogP of 1.31, 16 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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 137379145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).