3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid

C14H18N2O3 — CID 55111666

IUPAC3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid
SMILESCC(C)(CO)c1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C14H18N2O3/c1-14(2,9-17)13-15-10-5-3-4-6-11(10)16(13)8-7-12(18)19/h3-6,17H,7-9H2,1-2H3,(H,18,19)
InChIKeySDTXWRXHERGLGR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.78
Rot. Bonds5

About 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid

3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid (PubChem CID 55111666) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid
PubChem CID55111666
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid
SMILESCC(C)(CO)c1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C14H18N2O3/c1-14(2,9-17)13-15-10-5-3-4-6-11(10)16(13)8-7-12(18)19/h3-6,17H,7-9H2,1-2H3,(H,18,19)
InChIKeySDTXWRXHERGLGR-UHFFFAOYSA-N
XLogP1.78
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[2-(5-fluoro-2-pyridinyl)benzimidazol-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid (CID 55111666) is 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid is CC(C)(CO)c1nc2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid?
The InChIKey is SDTXWRXHERGLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,9-17)13-15-10-5-3-4-6-11(10)16(13)8-7-12(18)19/h3-6,17H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid?
3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxy-2-methylpropan-2-yl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 55111666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).