5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid

C12H21N3O2 — CID 62351132

IUPAC5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CCCn1cnc(C)c1C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-9-10(2)15(8-14-9)7-5-6-12(3,13-4)11(16)17/h8,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyOKDWBOOKUPOLOX-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.34
Rot. Bonds6

About 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid

5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid (PubChem CID 62351132) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid
PubChem CID62351132
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CCCn1cnc(C)c1C)C(=O)O
InChIInChI=1S/C12H21N3O2/c1-9-10(2)15(8-14-9)7-5-6-12(3,13-4)11(16)17/h8,13H,5-7H2,1-4H3,(H,16,17)
InChIKeyOKDWBOOKUPOLOX-UHFFFAOYSA-N
XLogP1.34
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid (CID 62351132) is 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid is CNC(C)(CCCn1cnc(C)c1C)C(=O)O.
What is the InChIKey of 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid?
The InChIKey is OKDWBOOKUPOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9-10(2)15(8-14-9)7-5-6-12(3,13-4)11(16)17/h8,13H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid?
5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 62351132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).