methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate

C12H19I2N3O2 — CID 114272506

IUPACmethyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCn1cnc(I)c1I)NC(C)C
InChIInChI=1S/C12H19I2N3O2/c1-8(2)16-12(3,11(18)19-4)5-6-17-7-15-9(13)10(17)14/h7-8,16H,5-6H2,1-4H3
InChIKeyCNAYJKYDEUDQSE-UHFFFAOYSA-N
MW491.11 g/mol
LogP2.41
Rot. Bonds6

About methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate

methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate (PubChem CID 114272506) has the molecular formula C12H19I2N3O2 and a molecular weight of 491.11 g/mol. Its IUPAC name is methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
PubChem CID114272506
Molecular FormulaC12H19I2N3O2
Molecular Weight491.11 g/mol
Exact Mass490.96
IUPAC Namemethyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(C)(CCn1cnc(I)c1I)NC(C)C
InChIInChI=1S/C12H19I2N3O2/c1-8(2)16-12(3,11(18)19-4)5-6-17-7-15-9(13)10(17)14/h7-8,16H,5-6H2,1-4H3
InChIKeyCNAYJKYDEUDQSE-UHFFFAOYSA-N
XLogP2.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.11
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate (CID 114272506) is methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate is COC(=O)C(C)(CCn1cnc(I)c1I)NC(C)C.
What is the InChIKey of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
The InChIKey is CNAYJKYDEUDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19I2N3O2/c1-8(2)16-12(3,11(18)19-4)5-6-17-7-15-9(13)10(17)14/h7-8,16H,5-6H2,1-4H3.
What are the key properties of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate?
methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate has a molecular weight of 491.11 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 114272506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).