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

C24H32FeN2O12+2 — CID 58203332

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

2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (PubChem CID 58203332) has the molecular formula C24H32FeN2O12+2 and a molecular weight of 596.37 g/mol. Its IUPAC name is 2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

Molecular Properties

• Compound Name: 2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• PubChem CID: 58203332
• Molecular Formula: C24H32FeN2O12+2
• Molecular Weight: 596.37 g/mol
• Exact Mass: 596.13
• IUPAC Name: 2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• SMILES: O=C(O)CN(Cc1cc(CO)c(O)cc1O)C(CO)[C@@H](CO)N(CC(=O)O)Cc1cc(O)c(CO)cc1O.[Fe+2]
• InChI: InChI=1S/C24H32N2O12.Fe/c27-9-15-1-13(21(33)4-22(15)34)5-25(7-23(35)36)17(11-29)18(12-30)26(8-24(37)38)6-14-2-20(32)16(10-28)3-19(14)31;/h1-4,17-18,27-34H,5-12H2,(H,35,36)(H,37,38);/q;+2/t17?,18-;/m1./s1
• InChIKey: SXBFMQAITVDEFV-MVFUPKDGSA-N
• XLogP: -1.31
• TPSA: 242.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.37
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (CID 58203332) is 2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

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

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

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

The InChIKey is SXBFMQAITVDEFV-MVFUPKDGSA-N. The full InChI is InChI=1S/C24H32N2O12.Fe/c27-9-15-1-13(21(33)4-22(15)34)5-25(7-23(35)36)17(11-29)18(12-30)26(8-24(37)38)6-14-2-20(32)16(10-28)3-19(14)31;/h1-4,17-18,27-34H,5-12H2,(H,35,36)(H,37,38);/q;+2/t17?,18-;/m1./s1.

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

2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) has a molecular weight of 596.37 g/mol, XLogP of -1.31, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-3-[carboxymethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 58203332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).