2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid

C13H15I3N2O5 — CID 118912055

IUPAC2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid
SMILESNC(=O)CC(OCCOc1c(I)cc(I)cc1I)C(N)C(=O)O
InChIInChI=1S/C13H15I3N2O5/c14-6-3-7(15)12(8(16)4-6)23-2-1-22-9(5-10(17)19)11(18)13(20)21/h3-4,9,11H,1-2,5,18H2,(H2,17,19)(H,20,21)
InChIKeyIDNWQJIORQXUDG-UHFFFAOYSA-N
MW659.98 g/mol
LogP1.55
Rot. Bonds9

About 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid

2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid (PubChem CID 118912055) has the molecular formula C13H15I3N2O5 and a molecular weight of 659.98 g/mol. Its IUPAC name is 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid.

Molecular Properties

Compound Name2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid
PubChem CID118912055
Molecular FormulaC13H15I3N2O5
Molecular Weight659.98 g/mol
Exact Mass659.81
IUPAC Name2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid
SMILESNC(=O)CC(OCCOc1c(I)cc(I)cc1I)C(N)C(=O)O
InChIInChI=1S/C13H15I3N2O5/c14-6-3-7(15)12(8(16)4-6)23-2-1-22-9(5-10(17)19)11(18)13(20)21/h3-4,9,11H,1-2,5,18H2,(H2,17,19)(H,20,21)
InChIKeyIDNWQJIORQXUDG-UHFFFAOYSA-N
XLogP1.55
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.98
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid?
The IUPAC name of 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid (CID 118912055) is 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid.
What is the SMILES notation for 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid?
The canonical SMILES for 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid is NC(=O)CC(OCCOc1c(I)cc(I)cc1I)C(N)C(=O)O.
What is the InChIKey of 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid?
The InChIKey is IDNWQJIORQXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3N2O5/c14-6-3-7(15)12(8(16)4-6)23-2-1-22-9(5-10(17)19)11(18)13(20)21/h3-4,9,11H,1-2,5,18H2,(H2,17,19)(H,20,21).
What are the key properties of 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid?
2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid has a molecular weight of 659.98 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-5-oxo-3-[2-(2,4,6-triiodophenoxy)ethoxy]pentanoic acid is sourced from PubChem (CID 118912055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).