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

C26H36FeN2O12+2 — CID 58203348

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

(2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+) (PubChem CID 58203348) has the molecular formula C26H36FeN2O12+2 and a molecular weight of 624.42 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+).

Molecular Properties

• Compound Name: (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+)
• PubChem CID: 58203348
• Molecular Formula: C26H36FeN2O12+2
• Molecular Weight: 624.42 g/mol
• Exact Mass: 624.16
• IUPAC Name: (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+)
• SMILES: CC(C(=O)O)N(Cc1cc(O)c(CO)cc1O)[C@H](CO)C(CO)N(Cc1cc(CO)c(O)cc1O)[C@H](C)C(=O)O.[Fe+2]
• InChI: InChI=1S/C26H36N2O12.Fe/c1-13(25(37)38)27(7-15-3-17(9-29)24(36)6-23(15)35)19(11-31)20(12-32)28(14(2)26(39)40)8-16-4-22(34)18(10-30)5-21(16)33;/h3-6,13-14,19-20,29-36H,7-12H2,1-2H3,(H,37,38)(H,39,40);/q;+2/t13-,14?,19?,20-;/m1./s1
• InChIKey: PWTMYYUMBUXQFA-HBIKACJVSA-N
• XLogP: -0.54
• TPSA: 242.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.42
LogP ≤ 5	-0.54
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 (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+)?

The IUPAC name of (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+) (CID 58203348) is (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+).

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

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

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

The InChIKey is PWTMYYUMBUXQFA-HBIKACJVSA-N. The full InChI is InChI=1S/C26H36N2O12.Fe/c1-13(25(37)38)27(7-15-3-17(9-29)24(36)6-23(15)35)19(11-31)20(12-32)28(14(2)26(39)40)8-16-4-22(34)18(10-30)5-21(16)33;/h3-6,13-14,19-20,29-36H,7-12H2,1-2H3,(H,37,38)(H,39,40);/q;+2/t13-,14?,19?,20-;/m1./s1.

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

(2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+) has a molecular weight of 624.42 g/mol, XLogP of -0.54, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3S)-3-[1-carboxyethyl-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl]amino]propanoic acid;iron(2+) is sourced from PubChem (CID 58203348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).