About 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (PubChem CID 58203362) has the molecular formula C22H28FeN2O8+2
and a molecular weight of 504.32 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).
Molecular Properties
| Compound Name | 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) |
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| PubChem CID | 58203362 |
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| Molecular Formula | C22H28FeN2O8+2 |
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| Molecular Weight | 504.32 g/mol |
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| Exact Mass | 504.12 |
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| IUPAC Name | 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) |
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| SMILES | O=C(O)CN(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O.[Fe+2] |
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| InChI | InChI=1S/C22H28N2O8.Fe/c25-13-17-5-1-3-15(21(17)31)9-23(11-19(27)28)7-8-24(12-20(29)30)10-16-4-2-6-18(14-26)22(16)32;/h1-6,25-26,31-32H,7-14H2,(H,27,28)(H,29,30);/q;+2 |
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| InChIKey | PQJRZTACJSCRDX-UHFFFAOYSA-N |
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| XLogP | 0.55 |
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| TPSA | 162.00 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.32 |
| LogP ≤ 5 | 0.55 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?
The IUPAC name of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (CID 58203362) is 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).
What is the SMILES notation for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?
The canonical SMILES for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is O=C(O)CN(CCN(CC(=O)O)Cc1cccc(CO)c1O)Cc1cccc(CO)c1O.[Fe+2].
What is the InChIKey of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?
The InChIKey is PQJRZTACJSCRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8.Fe/c25-13-17-5-1-3-15(21(17)31)9-23(11-19(27)28)7-8-24(12-20(29)30)10-16-4-2-6-18(14-26)22(16)32;/h1-6,25-26,31-32H,7-14H2,(H,27,28)(H,29,30);/q;+2.
What are the key properties of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?
2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) has a molecular weight of 504.32 g/mol, XLogP of 0.55, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 58203362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).