About methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate
methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate (PubChem CID 10625459) has the molecular formula C22H42N2O7P2
and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate |
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| PubChem CID | 10625459 |
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| Molecular Formula | C22H42N2O7P2 |
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| Molecular Weight | 508.53 g/mol |
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| Exact Mass | 508.25 |
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| IUPAC Name | methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate |
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| SMILES | C=CCN([C@@H](CC(C)C)C(=O)OC)[P@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC |
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| InChI | InChI=1S/C22H42N2O7P2/c1-11-13-23(19(15-17(3)4)21(25)29-7)32(9,27)31-33(10,28)24(14-12-2)20(16-18(5)6)22(26)30-8/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-,32+,33+/m0/s1 |
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| InChIKey | FFMCCRRDUBARCU-RMIJBXBQSA-N |
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| XLogP | 4.80 |
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| TPSA | 102.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.53 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Analyze methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate (CID 10625459) is methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate is C=CCN([C@@H](CC(C)C)C(=O)OC)[P@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The InChIKey is FFMCCRRDUBARCU-RMIJBXBQSA-N. The full InChI is InChI=1S/C22H42N2O7P2/c1-11-13-23(19(15-17(3)4)21(25)29-7)32(9,27)31-33(10,28)24(14-12-2)20(16-18(5)6)22(26)30-8/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-,32+,33+/m0/s1.
What are the key properties of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate has a molecular weight of 508.53 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate is sourced from PubChem (CID 10625459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).