2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid

C11H19N3O4S — CID 62061558

IUPAC2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1cn(C)c(C)n1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-5-6-11(3,10(15)16)13-19(17,18)9-7-14(4)8(2)12-9/h7,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyBOHUAVWEAUBKSL-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.65
Rot. Bonds6

About 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid

2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid (PubChem CID 62061558) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid
PubChem CID62061558
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1cn(C)c(C)n1)C(=O)O
InChIInChI=1S/C11H19N3O4S/c1-5-6-11(3,10(15)16)13-19(17,18)9-7-14(4)8(2)12-9/h7,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyBOHUAVWEAUBKSL-UHFFFAOYSA-N
XLogP0.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid (CID 62061558) is 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid is CCCC(C)(NS(=O)(=O)c1cn(C)c(C)n1)C(=O)O.
What is the InChIKey of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid?
The InChIKey is BOHUAVWEAUBKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-5-6-11(3,10(15)16)13-19(17,18)9-7-14(4)8(2)12-9/h7,13H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid?
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid has a molecular weight of 289.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 62061558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).