2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)

C24H32FeN2O10+2 — CID 58211739

About 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)

2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (PubChem CID 58211739) has the molecular formula C24H32FeN2O10+2 and a molecular weight of 564.37 g/mol. Its IUPAC name is 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

Molecular Properties

• Compound Name: 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• PubChem CID: 58211739
• Molecular Formula: C24H32FeN2O10+2
• Molecular Weight: 564.37 g/mol
• Exact Mass: 564.14
• IUPAC Name: 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• SMILES: O=C(O)CN(Cc1ccc(CO)cc1O)C(CO)C(CO)N(CC(=O)O)Cc1cc(CO)ccc1O.[Fe+2]
• InChI: InChI=1S/C24H32N2O10.Fe/c27-11-15-2-4-21(31)18(5-15)8-26(10-24(35)36)20(14-30)19(13-29)25(9-23(33)34)7-17-3-1-16(12-28)6-22(17)32;/h1-6,19-20,27-32H,7-14H2,(H,33,34)(H,35,36);/q;+2
• InChIKey: HVIWFCGNPMKEBG-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 202.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.37
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The IUPAC name of 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (CID 58211739) is 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

What is the SMILES notation for 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The canonical SMILES for 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is O=C(O)CN(Cc1ccc(CO)cc1O)C(CO)C(CO)N(CC(=O)O)Cc1cc(CO)ccc1O.[Fe+2].

What is the InChIKey of 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The InChIKey is HVIWFCGNPMKEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O10.Fe/c27-11-15-2-4-21(31)18(5-15)8-26(10-24(35)36)20(14-30)19(13-29)25(9-23(33)34)7-17-3-1-16(12-28)6-22(17)32;/h1-6,19-20,27-32H,7-14H2,(H,33,34)(H,35,36);/q;+2.

What are the key properties of 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) has a molecular weight of 564.37 g/mol, XLogP of -0.72, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 58211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).