About calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate
calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate (PubChem CID 101284208) has the molecular formula C22H42CaN4O6
and a molecular weight of 498.68 g/mol. Its IUPAC name is calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate.
Molecular Properties
| Compound Name | calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate |
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| PubChem CID | 101284208 |
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| Molecular Formula | C22H42CaN4O6 |
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| Molecular Weight | 498.68 g/mol |
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| Exact Mass | 498.27 |
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| IUPAC Name | calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate |
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| SMILES | CCCC/C(O)=C/NCCNCCC(=O)O.CCCC/C([O-])=C/NCCNCCC(=O)[O-].[Ca+2] |
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| InChI | InChI=1S/2C11H22N2O3.Ca/c2*1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h2*9,12-14H,2-8H2,1H3,(H,15,16);/q;;+2/p-2/b2*10-9-; |
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| InChIKey | QFOOOZDIQFJJKZ-CVBJKYQLSA-L |
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| XLogP | -0.45 |
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| TPSA | 168.84 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 20 |
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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 | 498.68 |
| LogP ≤ 5 | -0.45 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate?
The IUPAC name of calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate (CID 101284208) is calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate.
What is the SMILES notation for calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate?
The canonical SMILES for calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate is CCCC/C(O)=C/NCCNCCC(=O)O.CCCC/C([O-])=C/NCCNCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate?
The InChIKey is QFOOOZDIQFJJKZ-CVBJKYQLSA-L. The full InChI is InChI=1S/2C11H22N2O3.Ca/c2*1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h2*9,12-14H,2-8H2,1H3,(H,15,16);/q;;+2/p-2/b2*10-9-;.
What are the key properties of calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate?
calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate has a molecular weight of 498.68 g/mol, XLogP of -0.45, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate is sourced from PubChem (CID 101284208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).