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

C11H19N3O4S — CID 55030430

IUPAC4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1nc(S(=O)(=O)NC(C)(C)CCC(=O)O)cn1C
InChIInChI=1S/C11H19N3O4S/c1-8-12-9(7-14(8)4)19(17,18)13-11(2,3)6-5-10(15)16/h7,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyWMVVNPXPQUGKAT-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.65
Rot. Bonds6

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

4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 55030430) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID55030430
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1nc(S(=O)(=O)NC(C)(C)CCC(=O)O)cn1C
InChIInChI=1S/C11H19N3O4S/c1-8-12-9(7-14(8)4)19(17,18)13-11(2,3)6-5-10(15)16/h7,13H,5-6H2,1-4H3,(H,15,16)
InChIKeyWMVVNPXPQUGKAT-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 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid (CID 55030430) is 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid is Cc1nc(S(=O)(=O)NC(C)(C)CCC(=O)O)cn1C.
What is the InChIKey of 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is WMVVNPXPQUGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-8-12-9(7-14(8)4)19(17,18)13-11(2,3)6-5-10(15)16/h7,13H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid?
4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-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 4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 55030430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).