2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)

C28H40FeN2O8+2 — CID 58211734

About 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)

2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+) (PubChem CID 58211734) has the molecular formula C28H40FeN2O8+2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+).

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)
• PubChem CID: 58211734
• Molecular Formula: C28H40FeN2O8+2
• Molecular Weight: 588.48 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)
• SMILES: CCc1cc(CO)cc(O)c1CN(CCN(Cc1c(O)ccc(CC)c1CC)C(CO)C(=O)O)CC(=O)O.[Fe+2]
• InChI: InChI=1S/C28H40N2O8.Fe/c1-4-19-7-8-25(33)23(21(19)6-3)14-30(24(17-32)28(37)38)10-9-29(15-27(35)36)13-22-20(5-2)11-18(16-31)12-26(22)34;/h7-8,11-12,24,31-34H,4-6,9-10,13-17H2,1-3H3,(H,35,36)(H,37,38);/q;+2
• InChIKey: HRHYYQPOPQMKDN-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 162.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	2.11
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)?

The IUPAC name of 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+) (CID 58211734) is 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+).

What is the SMILES notation for 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)?

The canonical SMILES for 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+) is CCc1cc(CO)cc(O)c1CN(CCN(Cc1c(O)ccc(CC)c1CC)C(CO)C(=O)O)CC(=O)O.[Fe+2].

What is the InChIKey of 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)?

The InChIKey is HRHYYQPOPQMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O8.Fe/c1-4-19-7-8-25(33)23(21(19)6-3)14-30(24(17-32)28(37)38)10-9-29(15-27(35)36)13-22-20(5-2)11-18(16-31)12-26(22)34;/h7-8,11-12,24,31-34H,4-6,9-10,13-17H2,1-3H3,(H,35,36)(H,37,38);/q;+2.

What are the key properties of 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+)?

2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+) has a molecular weight of 588.48 g/mol, XLogP of 2.11, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[(2,3-diethyl-6-hydroxyphenyl)methyl]amino]-3-hydroxypropanoic acid;iron(2+) is sourced from PubChem (CID 58211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).