tris(2-aminobutanedioic acid);iron(3+)

C12H21FeN3O12+3 — CID 10456673

IUPACtris(2-aminobutanedioic acid);iron(3+)
SMILESNC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.[Fe+3]
InChIInChI=1S/3C4H7NO4.Fe/c3*5-2(4(8)9)1-3(6)7;/h3*2H,1,5H2,(H,6,7)(H,8,9);/q;;;+3
InChIKeySZIOJSZALRUKIM-UHFFFAOYSA-N
MW455.15 g/mol
LogP-3.38
Rot. Bonds9

About tris(2-aminobutanedioic acid);iron(3+)

tris(2-aminobutanedioic acid);iron(3+) (PubChem CID 10456673) has the molecular formula C12H21FeN3O12+3 and a molecular weight of 455.15 g/mol. Its IUPAC name is tris(2-aminobutanedioic acid);iron(3+).

Molecular Properties

Compound Nametris(2-aminobutanedioic acid);iron(3+)
PubChem CID10456673
Molecular FormulaC12H21FeN3O12+3
Molecular Weight455.15 g/mol
Exact Mass455.05
IUPAC Nametris(2-aminobutanedioic acid);iron(3+)
SMILESNC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.[Fe+3]
InChIInChI=1S/3C4H7NO4.Fe/c3*5-2(4(8)9)1-3(6)7;/h3*2H,1,5H2,(H,6,7)(H,8,9);/q;;;+3
InChIKeySZIOJSZALRUKIM-UHFFFAOYSA-N
XLogP-3.38
TPSA301.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 5-3.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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2-aminobutanedioic acid;molybdenum
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azanium (2S)-2-aminobutanedioic acid
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tris((2S)-2-aminobutanedioic acid);phosphane
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CID 131864134
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568
CID 173060561
CID 173060561
CID 172728144
CID 172728144

Frequently Asked Questions

What is the IUPAC name of tris(2-aminobutanedioic acid);iron(3+)?
The IUPAC name of tris(2-aminobutanedioic acid);iron(3+) (CID 10456673) is tris(2-aminobutanedioic acid);iron(3+).
What is the SMILES notation for tris(2-aminobutanedioic acid);iron(3+)?
The canonical SMILES for tris(2-aminobutanedioic acid);iron(3+) is NC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.NC(CC(=O)O)C(=O)O.[Fe+3].
What is the InChIKey of tris(2-aminobutanedioic acid);iron(3+)?
The InChIKey is SZIOJSZALRUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H7NO4.Fe/c3*5-2(4(8)9)1-3(6)7;/h3*2H,1,5H2,(H,6,7)(H,8,9);/q;;;+3.
What are the key properties of tris(2-aminobutanedioic acid);iron(3+)?
tris(2-aminobutanedioic acid);iron(3+) has a molecular weight of 455.15 g/mol, XLogP of -3.38, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminobutanedioic acid);iron(3+) is sourced from PubChem (CID 10456673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).