About [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate (PubChem CID 10282223) has the molecular formula C34H52NO6P
and a molecular weight of 601.77 g/mol. Its IUPAC name is [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate |
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| PubChem CID | 10282223 |
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| Molecular Formula | C34H52NO6P |
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| Molecular Weight | 601.77 g/mol |
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| Exact Mass | 601.35 |
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| IUPAC Name | [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1 |
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| InChI | InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m1/s1 |
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| InChIKey | NJLPYJKKKSBCSK-MJPIYRIWSA-N |
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| XLogP | 8.44 |
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| TPSA | 105.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.77 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate (CID 10282223) is [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate?
The InChIKey is NJLPYJKKKSBCSK-MJPIYRIWSA-N. The full InChI is InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m1/s1.
What are the key properties of [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate?
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate has a molecular weight of 601.77 g/mol, XLogP of 8.44, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 10282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).