3-(benzimidazol-1-yl)-2-methylbutanoic acid

C12H14N2O2 — CID 79391700

IUPAC3-(benzimidazol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1cnc2ccccc21
InChIInChI=1S/C12H14N2O2/c1-8(12(15)16)9(2)14-7-13-10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H,15,16)
InChIKeyGPZHLWIAPNCWSQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.32
Rot. Bonds3

About 3-(benzimidazol-1-yl)-2-methylbutanoic acid

3-(benzimidazol-1-yl)-2-methylbutanoic acid (PubChem CID 79391700) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-2-methylbutanoic acid
PubChem CID79391700
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(benzimidazol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1cnc2ccccc21
InChIInChI=1S/C12H14N2O2/c1-8(12(15)16)9(2)14-7-13-10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H,15,16)
InChIKeyGPZHLWIAPNCWSQ-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzimidazol-1-yl)butanoic acid
CID 6486725
1-(benzimidazol-1-yl)propane-1,2-diol
CID 22018573
2-(benzimidazol-1-yl)pentan-3-amine
CID 16785487
N-[1-(benzimidazol-1-yl)ethyl]-N-ethylacetamide
CID 71618995
N-benzhydryl-2-(benzimidazol-1-yl)propanamide
CID 112781098
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
3-(benzimidazol-1-yl)-N,2-dimethylbutan-1-amine
CID 79409526
2-(benzimidazol-1-yl)-3-oxobutanoyl chloride
CID 141411413
methyl 3-(benzimidazol-1-yl)butanoate
CID 43536389
2-[2-(benzimidazol-1-yl)propanoylamino]-2-cyclopropylacetic acid
CID 62697653
N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
CID 42959454
4-(benzimidazol-1-yl)pentan-2-ol
CID 64720389

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-2-methylbutanoic acid (CID 79391700) is 3-(benzimidazol-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)n1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)-2-methylbutanoic acid?
The InChIKey is GPZHLWIAPNCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(12(15)16)9(2)14-7-13-10-5-3-4-6-11(10)14/h3-9H,1-2H3,(H,15,16).
What are the key properties of 3-(benzimidazol-1-yl)-2-methylbutanoic acid?
3-(benzimidazol-1-yl)-2-methylbutanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79391700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).