2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)

C8H8FeNO9 — CID 88545654

IUPAC2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)
SMILESO=C([O-])CC(C(=O)[O-])N(O)C(CC(=O)[O-])C(=O)O.[Fe+3]
InChIInChI=1S/C8H11NO9.Fe/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13;/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);/q;+3/p-3
InChIKeyOYBLRBBLWJYUPF-UHFFFAOYSA-K
MW318.00 g/mol
LogP-5.47
Rot. Bonds8

About 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)

2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+) (PubChem CID 88545654) has the molecular formula C8H8FeNO9 and a molecular weight of 318.00 g/mol. Its IUPAC name is 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+).

Molecular Properties

Compound Name2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)
PubChem CID88545654
Molecular FormulaC8H8FeNO9
Molecular Weight318.00 g/mol
Exact Mass317.95
IUPAC Name2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)
SMILESO=C([O-])CC(C(=O)[O-])N(O)C(CC(=O)[O-])C(=O)O.[Fe+3]
InChIInChI=1S/C8H11NO9.Fe/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13;/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);/q;+3/p-3
InChIKeyOYBLRBBLWJYUPF-UHFFFAOYSA-K
XLogP-5.47
TPSA181.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.00
LogP ≤ 5-5.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
Hydroxyiminodisuccinic acid
CID 18431362
(2S)-2-(diethylamino)butanedioic acid
CID 54484291
2-[1,2-Dicarboxyethyl(methyl)amino]butanedioic acid
CID 18401334
2-[[Bis(carboxymethyl)amino]oxy-(2-hydroxyethyl)amino]butanedioic acid
CID 20155700
2-[Bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid
CID 20768420
2-(Diethylamino)butanedioic acid
CID 21658304
2-[Bis(1-carboxyethyl)amino]butanedioic acid
CID 22280246
Tetrasodium;2-[1,2-dicarboxylatoethyl(hydroxy)amino]butanedioate
CID 23109841
(2S)-2-[hydroxy(2-hydroxyethyl)amino]butanedioic acid
CID 54248302
(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid
CID 54278522

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)?
The IUPAC name of 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+) (CID 88545654) is 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+).
What is the SMILES notation for 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)?
The canonical SMILES for 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+) is O=C([O-])CC(C(=O)[O-])N(O)C(CC(=O)[O-])C(=O)O.[Fe+3].
What is the InChIKey of 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)?
The InChIKey is OYBLRBBLWJYUPF-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H11NO9.Fe/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13;/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);/q;+3/p-3.
What are the key properties of 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+)?
2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+) has a molecular weight of 318.00 g/mol, XLogP of -5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-2-carboxylatoethyl)-hydroxyamino]butanedioate;iron(3+) is sourced from PubChem (CID 88545654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).