2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)

C13H21FeN3O8+2 — CID 59081063

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)
SMILESCC(=O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe+2]
InChIInChI=1S/C13H21N3O8.Fe/c1-9(17)4-14-10(18)5-15(6-11(19)20)2-3-16(7-12(21)22)8-13(23)24;/h2-8H2,1H3,(H,14,18)(H,19,20)(H,21,22)(H,23,24);/q;+2
InChIKeyRIELAJIXFPEPRR-UHFFFAOYSA-N
MW403.17 g/mol
LogP-2.45
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+) (PubChem CID 59081063) has the molecular formula C13H21FeN3O8+2 and a molecular weight of 403.17 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+).

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)
PubChem CID59081063
Molecular FormulaC13H21FeN3O8+2
Molecular Weight403.17 g/mol
Exact Mass403.07
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)
SMILESCC(=O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe+2]
InChIInChI=1S/C13H21N3O8.Fe/c1-9(17)4-14-10(18)5-15(6-11(19)20)2-3-16(7-12(21)22)8-13(23)24;/h2-8H2,1H3,(H,14,18)(H,19,20)(H,21,22)(H,23,24);/q;+2
InChIKeyRIELAJIXFPEPRR-UHFFFAOYSA-N
XLogP-2.45
TPSA164.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.17
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+) (CID 59081063) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+).
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+) is CC(=O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe+2].
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)?
The InChIKey is RIELAJIXFPEPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O8.Fe/c1-9(17)4-14-10(18)5-15(6-11(19)20)2-3-16(7-12(21)22)8-13(23)24;/h2-8H2,1H3,(H,14,18)(H,19,20)(H,21,22)(H,23,24);/q;+2.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+) has a molecular weight of 403.17 g/mol, XLogP of -2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 59081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).