About 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101488434) has the molecular formula C25H53N3O6P+
and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
Molecular Properties
| Compound Name | 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium |
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| PubChem CID | 101488434 |
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| Molecular Formula | C25H53N3O6P+ |
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| Molecular Weight | 522.69 g/mol |
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| Exact Mass | 522.37 |
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| IUPAC Name | 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium |
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| SMILES | CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)(O)OCC[N+](C)(C)C)C(C)C |
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| InChI | InChI=1S/C25H52N3O6P/c1-7-8-9-10-11-12-13-14-15-16-18-26-25(30)24(22(2)3)27-23(29)17-20-33-35(31,32)34-21-19-28(4,5)6/h22,24H,7-21H2,1-6H3,(H2-,26,27,29,30,31,32)/p+1/t24-/m0/s1 |
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| InChIKey | QGOLTUIJOFHHJN-DEOSSOPVSA-O |
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| XLogP | 4.39 |
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| TPSA | 113.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 22 |
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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 | 522.69 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101488434) is 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCOP(=O)(O)OCC[N+](C)(C)C)C(C)C.
What is the InChIKey of 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QGOLTUIJOFHHJN-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H52N3O6P/c1-7-8-9-10-11-12-13-14-15-16-18-26-25(30)24(22(2)3)27-23(29)17-20-33-35(31,32)34-21-19-28(4,5)6/h22,24H,7-21H2,1-6H3,(H2-,26,27,29,30,31,32)/p+1/t24-/m0/s1.
What are the key properties of 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 522.69 g/mol, XLogP of 4.39, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2S)-1-(dodecylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).