methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate

C8H11I2N3O2 — CID 165485402

IUPACmethyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(N)Cn1cnc(I)c1I
InChIInChI=1S/C8H11I2N3O2/c1-8(11,7(14)15-2)3-13-4-12-5(9)6(13)10/h4H,3,11H2,1-2H3
InChIKeyCVGVGKSCDSYCFM-UHFFFAOYSA-N
MW435.00 g/mol
LogP0.98
Rot. Bonds3

About methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate

methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate (PubChem CID 165485402) has the molecular formula C8H11I2N3O2 and a molecular weight of 435.00 g/mol. Its IUPAC name is methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate
PubChem CID165485402
Molecular FormulaC8H11I2N3O2
Molecular Weight435.00 g/mol
Exact Mass434.89
IUPAC Namemethyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(N)Cn1cnc(I)c1I
InChIInChI=1S/C8H11I2N3O2/c1-8(11,7(14)15-2)3-13-4-12-5(9)6(13)10/h4H,3,11H2,1-2H3
InChIKeyCVGVGKSCDSYCFM-UHFFFAOYSA-N
XLogP0.98
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate (CID 165485402) is methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate is COC(=O)C(C)(N)Cn1cnc(I)c1I.
What is the InChIKey of methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate?
The InChIKey is CVGVGKSCDSYCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11I2N3O2/c1-8(11,7(14)15-2)3-13-4-12-5(9)6(13)10/h4H,3,11H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate?
methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate has a molecular weight of 435.00 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 165485402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).