2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate

C9H9I2NO3 — CID 78442304

IUPAC2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILES[NH3+]C(Cc1cc(I)c(O)c(I)c1)C(=O)[O-]
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyNYPYHUZRZVSYKL-UHFFFAOYSA-N
MW432.98 g/mol
LogP-0.50
Rot. Bonds3

About 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate

2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate (PubChem CID 78442304) has the molecular formula C9H9I2NO3 and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
PubChem CID78442304
Molecular FormulaC9H9I2NO3
Molecular Weight432.98 g/mol
Exact Mass432.87
IUPAC Name2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILES[NH3+]C(Cc1cc(I)c(O)c(I)c1)C(=O)[O-]
InChIInChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyNYPYHUZRZVSYKL-UHFFFAOYSA-N
XLogP-0.50
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Levodopa
CID 6047
L-Tyrosine
CID 6057
DL-Dopa
CID 836
3',5'-Diiodo-L-tyrosine
CID 9305
Metyrosine
CID 441350
alpha-Methyl-p-tyrosine
CID 3125
Oxfenicine
CID 36143
3-Iodo-L-Tyrosine
CID 439744
D-Tyrosine
CID 71098
3,5-Diiodotyrosine
CID 6181
(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate
CID 6971033
dopa d-form
CID 92222

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The IUPAC name of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate (CID 78442304) is 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate is [NH3+]C(Cc1cc(I)c(O)c(I)c1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The InChIKey is NYPYHUZRZVSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15).
What are the key properties of 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate has a molecular weight of 432.98 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate is sourced from PubChem (CID 78442304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).