[3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate

C17H29N3O3 — CID 90811762

IUPAC[3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate
SMILESCn1cnc(CC(OC(=O)C(C)(C)C)C(N)C(=O)C(C)(C)C)c1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)14(21)13(18)12(23-15(22)17(4,5)6)8-11-9-20(7)10-19-11/h9-10,12-13H,8,18H2,1-7H3
InChIKeyVVCLHXLYUPPBTE-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.86
Rot. Bonds5

About [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate

[3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate (PubChem CID 90811762) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate
PubChem CID90811762
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name[3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate
SMILESCn1cnc(CC(OC(=O)C(C)(C)C)C(N)C(=O)C(C)(C)C)c1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)14(21)13(18)12(23-15(22)17(4,5)6)8-11-9-20(7)10-19-11/h9-10,12-13H,8,18H2,1-7H3
InChIKeyVVCLHXLYUPPBTE-UHFFFAOYSA-N
XLogP1.86
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate (CID 90811762) is [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate is Cn1cnc(CC(OC(=O)C(C)(C)C)C(N)C(=O)C(C)(C)C)c1.
What is the InChIKey of [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is VVCLHXLYUPPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2,3)14(21)13(18)12(23-15(22)17(4,5)6)8-11-9-20(7)10-19-11/h9-10,12-13H,8,18H2,1-7H3.
What are the key properties of [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate?
[3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 323.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5,5-dimethyl-1-(1-methylimidazol-4-yl)-4-oxohexan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90811762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).