2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid

C6H7I2N3O2 — CID 130508430

IUPAC2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid
SMILESNC(Cn1cnc(I)c1I)C(=O)O
InChIInChI=1S/C6H7I2N3O2/c7-4-5(8)11(2-10-4)1-3(9)6(12)13/h2-3H,1,9H2,(H,12,13)
InChIKeyNAICLQUYOFHFBY-UHFFFAOYSA-N
MW406.95 g/mol
LogP0.50
Rot. Bonds3

About 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid

2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid (PubChem CID 130508430) has the molecular formula C6H7I2N3O2 and a molecular weight of 406.95 g/mol. Its IUPAC name is 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid
PubChem CID130508430
Molecular FormulaC6H7I2N3O2
Molecular Weight406.95 g/mol
Exact Mass406.86
IUPAC Name2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid
SMILESNC(Cn1cnc(I)c1I)C(=O)O
InChIInChI=1S/C6H7I2N3O2/c7-4-5(8)11(2-10-4)1-3(9)6(12)13/h2-3H,1,9H2,(H,12,13)
InChIKeyNAICLQUYOFHFBY-UHFFFAOYSA-N
XLogP0.50
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid (CID 130508430) is 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid is NC(Cn1cnc(I)c1I)C(=O)O.
What is the InChIKey of 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid?
The InChIKey is NAICLQUYOFHFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7I2N3O2/c7-4-5(8)11(2-10-4)1-3(9)6(12)13/h2-3H,1,9H2,(H,12,13).
What are the key properties of 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid?
2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid has a molecular weight of 406.95 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,5-diiodoimidazol-1-yl)propanoic acid is sourced from PubChem (CID 130508430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).