2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)

C14H22FeN3O8+2 — CID 59081197

IUPAC2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(C)=O)CC(=O)O.[Fe+3]
InChIInChI=1S/C14H22N3O8.Fe/c1-10(18)5-15-11(19)6-16(7-12(20)21)3-4-17(8-13(22)23)9-14(24)25-2;/h2-9H2,1H3,(H,15,19)(H,20,21)(H,22,23);/q-1;+3
InChIKeyYECNSTGAPUAKPV-UHFFFAOYSA-N
MW416.19 g/mol
LogP-2.20
Rot. Bonds13

About 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)

2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+) (PubChem CID 59081197) has the molecular formula C14H22FeN3O8+2 and a molecular weight of 416.19 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+).

Molecular Properties

Compound Name2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)
PubChem CID59081197
Molecular FormulaC14H22FeN3O8+2
Molecular Weight416.19 g/mol
Exact Mass416.07
IUPAC Name2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)
SMILES[CH2-]OC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(C)=O)CC(=O)O.[Fe+3]
InChIInChI=1S/C14H22N3O8.Fe/c1-10(18)5-15-11(19)6-16(7-12(20)21)3-4-17(8-13(22)23)9-14(24)25-2;/h2-9H2,1H3,(H,15,19)(H,20,21)(H,22,23);/q-1;+3
InChIKeyYECNSTGAPUAKPV-UHFFFAOYSA-N
XLogP-2.20
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+) with MolForge

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(2+)
CID 59081063
2-[2-[carboxymethyl-[2-(hydroxymethylamino)-2-oxoethyl]amino]ethyl-[2-(hydroxymethylamino)-2-oxoethyl]amino]acetic acid
CID 71343143
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 87578927
2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 19388423
2-[carboxymethyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]acetic acid
CID 170732928
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-[2-(prop-1-en-2-yloxymethylamino)ethylamino]ethyl]amino]ethyl]amino]acetic acid
CID 90452505
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 22943944
2-[[2-[[2-[[2-[bis(carboxymethyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 23422762
2-[[2-[[2-[bis(carboxymethyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 23422761
sodium;2-[2-[bis(2-oxopropyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron(2+)
CID 25052150
2-bromo-N-(2-oxopropyl)acetamide
CID 21339518
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 135234416

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)?
The IUPAC name of 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+) (CID 59081197) is 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+).
What is the SMILES notation for 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)?
The canonical SMILES for 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+) is [CH2-]OC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(C)=O)CC(=O)O.[Fe+3].
What is the InChIKey of 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)?
The InChIKey is YECNSTGAPUAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O8.Fe/c1-10(18)5-15-11(19)6-16(7-12(20)21)3-4-17(8-13(22)23)9-14(24)25-2;/h2-9H2,1H3,(H,15,19)(H,20,21)(H,22,23);/q-1;+3.
What are the key properties of 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+)?
2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+) has a molecular weight of 416.19 g/mol, XLogP of -2.20, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]acetic acid;iron(3+) is sourced from PubChem (CID 59081197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).