2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)

C28H40FeN2O10+2 — CID 58212133

IUPAC2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)
SMILESCCc1cc(CO)cc(O)c1CN(CC(=O)O)CC(CO)N(Cc1c(O)ccc(CO)c1CC)C(CO)C(=O)O.[Fe+2]
InChIInChI=1S/C28H40N2O10.Fe/c1-3-18-7-17(13-31)8-26(36)22(18)10-29(12-27(37)38)9-20(15-33)30(24(16-34)28(39)40)11-23-21(4-2)19(14-32)5-6-25(23)35;/h5-8,20,24,31-36H,3-4,9-16H2,1-2H3,(H,37,38)(H,39,40);/q;+2
InChIKeyJRBZYGCKRCEBRP-UHFFFAOYSA-N
MW620.48 g/mol
LogP0.40
Rot. Bonds17

About 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)

2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+) (PubChem CID 58212133) has the molecular formula C28H40FeN2O10+2 and a molecular weight of 620.48 g/mol. Its IUPAC name is 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+).

Molecular Properties

Compound Name2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)
PubChem CID58212133
Molecular FormulaC28H40FeN2O10+2
Molecular Weight620.48 g/mol
Exact Mass620.20
IUPAC Name2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)
SMILESCCc1cc(CO)cc(O)c1CN(CC(=O)O)CC(CO)N(Cc1c(O)ccc(CO)c1CC)C(CO)C(=O)O.[Fe+2]
InChIInChI=1S/C28H40N2O10.Fe/c1-3-18-7-17(13-31)8-26(36)22(18)10-29(12-27(37)38)9-20(15-33)30(24(16-34)28(39)40)11-23-21(4-2)19(14-32)5-6-25(23)35;/h5-8,20,24,31-36H,3-4,9-16H2,1-2H3,(H,37,38)(H,39,40);/q;+2
InChIKeyJRBZYGCKRCEBRP-UHFFFAOYSA-N
XLogP0.40
TPSA202.46 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.48
LogP ≤ 50.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic 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-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)?
The IUPAC name of 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+) (CID 58212133) is 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+).
What is the SMILES notation for 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)?
The canonical SMILES for 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+) is CCc1cc(CO)cc(O)c1CN(CC(=O)O)CC(CO)N(Cc1c(O)ccc(CO)c1CC)C(CO)C(=O)O.[Fe+2].
What is the InChIKey of 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)?
The InChIKey is JRBZYGCKRCEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O10.Fe/c1-3-18-7-17(13-31)8-26(36)22(18)10-29(12-27(37)38)9-20(15-33)30(24(16-34)28(39)40)11-23-21(4-2)19(14-32)5-6-25(23)35;/h5-8,20,24,31-36H,3-4,9-16H2,1-2H3,(H,37,38)(H,39,40);/q;+2.
What are the key properties of 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+)?
2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+) has a molecular weight of 620.48 g/mol, XLogP of 0.40, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[carboxymethyl-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropan-2-yl]-[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropanoic acid;iron(2+) is sourced from PubChem (CID 58212133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).