(2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)

C25H34FeN2O8+2 — CID 58203372

IUPAC(2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)
SMILESCC[C@H](C(=O)O)N(CCN(Cc1ccc(CO)cc1O)C(C)C(=O)O)Cc1cc(CO)ccc1O.[Fe+2]
InChIInChI=1S/C25H34N2O8.Fe/c1-3-21(25(34)35)27(13-20-10-17(14-28)5-7-22(20)30)9-8-26(16(2)24(32)33)12-19-6-4-18(15-29)11-23(19)31;/h4-7,10-11,16,21,28-31H,3,8-9,12-15H2,1-2H3,(H,32,33)(H,34,35);/q;+2/t16?,21-;/m1./s1
InChIKeyMGQNFXWBEHRKKM-QDCIUMTQSA-N
MW546.40 g/mol
LogP1.72
Rot. Bonds14

About (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)

(2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+) (PubChem CID 58203372) has the molecular formula C25H34FeN2O8+2 and a molecular weight of 546.40 g/mol. Its IUPAC name is (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+).

Molecular Properties

Compound Name(2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)
PubChem CID58203372
Molecular FormulaC25H34FeN2O8+2
Molecular Weight546.40 g/mol
Exact Mass546.17
IUPAC Name(2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)
SMILESCC[C@H](C(=O)O)N(CCN(Cc1ccc(CO)cc1O)C(C)C(=O)O)Cc1cc(CO)ccc1O.[Fe+2]
InChIInChI=1S/C25H34N2O8.Fe/c1-3-21(25(34)35)27(13-20-10-17(14-28)5-7-22(20)30)9-8-26(16(2)24(32)33)12-19-6-4-18(15-29)11-23(19)31;/h4-7,10-11,16,21,28-31H,3,8-9,12-15H2,1-2H3,(H,32,33)(H,34,35);/q;+2/t16?,21-;/m1./s1
InChIKeyMGQNFXWBEHRKKM-QDCIUMTQSA-N
XLogP1.72
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 51.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)?
The IUPAC name of (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+) (CID 58203372) is (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+).
What is the SMILES notation for (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)?
The canonical SMILES for (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+) is CC[C@H](C(=O)O)N(CCN(Cc1ccc(CO)cc1O)C(C)C(=O)O)Cc1cc(CO)ccc1O.[Fe+2].
What is the InChIKey of (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)?
The InChIKey is MGQNFXWBEHRKKM-QDCIUMTQSA-N. The full InChI is InChI=1S/C25H34N2O8.Fe/c1-3-21(25(34)35)27(13-20-10-17(14-28)5-7-22(20)30)9-8-26(16(2)24(32)33)12-19-6-4-18(15-29)11-23(19)31;/h4-7,10-11,16,21,28-31H,3,8-9,12-15H2,1-2H3,(H,32,33)(H,34,35);/q;+2/t16?,21-;/m1./s1.
What are the key properties of (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+)?
(2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+) has a molecular weight of 546.40 g/mol, XLogP of 1.72, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[1-carboxyethyl-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]butanoic acid;iron(2+) is sourced from PubChem (CID 58203372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).