2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid

C13H14I3NO3 — CID 63405834

IUPAC2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H14I3NO3/c1-7(2)5-17(6-11(18)19)13(20)9-3-8(14)4-10(15)12(9)16/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyGKPUMNHBKHVFCO-UHFFFAOYSA-N
MW612.97 g/mol
LogP3.68
Rot. Bonds5

About 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid

2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid (PubChem CID 63405834) has the molecular formula C13H14I3NO3 and a molecular weight of 612.97 g/mol. Its IUPAC name is 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid
PubChem CID63405834
Molecular FormulaC13H14I3NO3
Molecular Weight612.97 g/mol
Exact Mass612.81
IUPAC Name2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H14I3NO3/c1-7(2)5-17(6-11(18)19)13(20)9-3-8(14)4-10(15)12(9)16/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyGKPUMNHBKHVFCO-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.97
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid (CID 63405834) is 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid?
The InChIKey is GKPUMNHBKHVFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3NO3/c1-7(2)5-17(6-11(18)19)13(20)9-3-8(14)4-10(15)12(9)16/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid?
2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid has a molecular weight of 612.97 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(2,3,5-triiodobenzoyl)amino]acetic acid is sourced from PubChem (CID 63405834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).