About propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate
propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate (PubChem CID 155241418) has the molecular formula C22H33N2O8P
and a molecular weight of 484.49 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate.
Molecular Properties
| Compound Name | propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate |
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| PubChem CID | 155241418 |
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| Molecular Formula | C22H33N2O8P |
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| Molecular Weight | 484.49 g/mol |
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| Exact Mass | 484.20 |
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| IUPAC Name | propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate |
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| SMILES | COC(COP(O)OCc1ccccc1C(=O)OC(C)C)CC(C)N(C)/C=C\C(=O)NC=O |
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| InChI | InChI=1S/C22H33N2O8P/c1-16(2)32-22(27)20-9-7-6-8-18(20)13-30-33(28)31-14-19(29-5)12-17(3)24(4)11-10-21(26)23-15-25/h6-11,15-17,19,28H,12-14H2,1-5H3,(H,23,25,26)/b11-10- |
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| InChIKey | OGJMYKKMPFOYNT-KHPPLWFESA-N |
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| XLogP | 2.52 |
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| TPSA | 123.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 33 |
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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 | 484.49 |
| LogP ≤ 5 | 2.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate?
The IUPAC name of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate (CID 155241418) is propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate is COC(COP(O)OCc1ccccc1C(=O)OC(C)C)CC(C)N(C)/C=C\C(=O)NC=O.
What is the InChIKey of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate?
The InChIKey is OGJMYKKMPFOYNT-KHPPLWFESA-N. The full InChI is InChI=1S/C22H33N2O8P/c1-16(2)32-22(27)20-9-7-6-8-18(20)13-30-33(28)31-14-19(29-5)12-17(3)24(4)11-10-21(26)23-15-25/h6-11,15-17,19,28H,12-14H2,1-5H3,(H,23,25,26)/b11-10-.
What are the key properties of propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate?
propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate has a molecular weight of 484.49 g/mol, XLogP of 2.52, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxypentoxy]-hydroxyphosphanyl]oxymethyl]benzoate is sourced from PubChem (CID 155241418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).