2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)

C24H32FeN2O8+2 — CID 58203318

IUPAC2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)
SMILESCc1cc(CO)c(O)c(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.[Fe+2]
InChIInChI=1S/C24H32N2O8.Fe/c1-15-5-17(23(33)19(7-15)13-27)9-25(11-21(29)30)3-4-26(12-22(31)32)10-18-6-16(2)8-20(14-28)24(18)34;/h5-8,27-28,33-34H,3-4,9-14H2,1-2H3,(H,29,30)(H,31,32);/q;+2
InChIKeyQUFLNZYSQVVVNG-UHFFFAOYSA-N
MW532.37 g/mol
LogP1.17
Rot. Bonds13

About 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)

2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+) (PubChem CID 58203318) has the molecular formula C24H32FeN2O8+2 and a molecular weight of 532.37 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+).

Molecular Properties

Compound Name2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)
PubChem CID58203318
Molecular FormulaC24H32FeN2O8+2
Molecular Weight532.37 g/mol
Exact Mass532.15
IUPAC Name2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)
SMILESCc1cc(CO)c(O)c(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.[Fe+2]
InChIInChI=1S/C24H32N2O8.Fe/c1-15-5-17(23(33)19(7-15)13-27)9-25(11-21(29)30)3-4-26(12-22(31)32)10-18-6-16(2)8-20(14-28)24(18)34;/h5-8,27-28,33-34H,3-4,9-14H2,1-2H3,(H,29,30)(H,31,32);/q;+2
InChIKeyQUFLNZYSQVVVNG-UHFFFAOYSA-N
XLogP1.17
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.37
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)?
The IUPAC name of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+) (CID 58203318) is 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+).
What is the SMILES notation for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)?
The canonical SMILES for 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+) is Cc1cc(CO)c(O)c(CN(CCN(CC(=O)O)Cc2cc(C)cc(CO)c2O)CC(=O)O)c1.[Fe+2].
What is the InChIKey of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)?
The InChIKey is QUFLNZYSQVVVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8.Fe/c1-15-5-17(23(33)19(7-15)13-27)9-25(11-21(29)30)3-4-26(12-22(31)32)10-18-6-16(2)8-20(14-28)24(18)34;/h5-8,27-28,33-34H,3-4,9-14H2,1-2H3,(H,29,30)(H,31,32);/q;+2.
What are the key properties of 2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+)?
2-[2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+) has a molecular weight of 532.37 g/mol, XLogP of 1.17, 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)-5-methylphenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 58203318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).