ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate

C12H19I2N3O2 — CID 114272499

IUPACethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(Cn1cnc(I)c1I)NC(C)C
InChIInChI=1S/C12H19I2N3O2/c1-5-19-11(18)12(4,16-8(2)3)6-17-7-15-9(13)10(17)14/h7-8,16H,5-6H2,1-4H3
InChIKeyCXCXYGKHVVBXGU-UHFFFAOYSA-N
MW491.11 g/mol
LogP2.41
Rot. Bonds6

About ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate

ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 114272499) has the molecular formula C12H19I2N3O2 and a molecular weight of 491.11 g/mol. Its IUPAC name is ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID114272499
Molecular FormulaC12H19I2N3O2
Molecular Weight491.11 g/mol
Exact Mass490.96
IUPAC Nameethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)(Cn1cnc(I)c1I)NC(C)C
InChIInChI=1S/C12H19I2N3O2/c1-5-19-11(18)12(4,16-8(2)3)6-17-7-15-9(13)10(17)14/h7-8,16H,5-6H2,1-4H3
InChIKeyCXCXYGKHVVBXGU-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'}

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Related Compounds

methyl 2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanoate
CID 165485402
ethyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 64830819
2-amino-3-(4,5-diiodoimidazol-1-yl)-2-methylpropanamide
CID 130508612
ethyl 3-(3,4-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 79184771
ethyl 2-methyl-4-(3-methylpyrazol-1-yl)-2-(propan-2-ylamino)pentanoate
CID 64708562
ethyl 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)butanoate
CID 62129212
1-(4,5-diiodoimidazol-1-yl)-3,3-dimethylbutan-2-one
CID 130508537
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910
ethyl 2-amino-3-(4,5-dimethylimidazol-1-yl)-2-methylpropanoate
CID 62351128
ethyl 2-methyl-4-(4-methylpiperidin-1-yl)-2-(propan-2-ylamino)pentanoate
CID 64725967
ethyl 5-(2,2-dimethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 63217433
ethyl 2-methyl-3-pentan-2-yloxy-2-(propan-2-ylamino)propanoate
CID 102983984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate (CID 114272499) is ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate is CCOC(=O)C(C)(Cn1cnc(I)c1I)NC(C)C.
What is the InChIKey of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is CXCXYGKHVVBXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19I2N3O2/c1-5-19-11(18)12(4,16-8(2)3)6-17-7-15-9(13)10(17)14/h7-8,16H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate?
ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate 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 ethyl 3-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 114272499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).