3-(1-tert-butylbenzimidazol-2-yl)propanoic acid

C14H18N2O2 — CID 43142589

IUPAC3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
SMILESCC(C)(C)n1c(CCC(=O)O)nc2ccccc21
InChIInChI=1S/C14H18N2O2/c1-14(2,3)16-11-7-5-4-6-10(11)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeySJNOUMVJTAWZDI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.81
Rot. Bonds3

About 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid

3-(1-tert-butylbenzimidazol-2-yl)propanoic acid (PubChem CID 43142589) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
PubChem CID43142589
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
SMILESCC(C)(C)n1c(CCC(=O)O)nc2ccccc21
InChIInChI=1S/C14H18N2O2/c1-14(2,3)16-11-7-5-4-6-10(11)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeySJNOUMVJTAWZDI-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-tert-butylbenzimidazol-2-yl)pentanoic acid
CID 43446748
3-[1-[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]benzimidazol-2-yl]propanoic acid
CID 121336455
3-[3-(2-methylbutan-2-yl)-4-oxoquinazolin-2-yl]propanoic acid
CID 61394660
3-(1-tert-butylbenzimidazol-2-yl)-N-methylpropan-1-amine
CID 43152020
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
N-[(1-tert-butylbenzimidazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 43655437
6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
CID 58580438
4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline
CID 43142702
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
3-[1-[[chlorooxy(hydroxy)phosphoryl]methyl]benzimidazol-2-yl]propanoic acid
CID 66704512
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid (CID 43142589) is 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid is CC(C)(C)n1c(CCC(=O)O)nc2ccccc21.
What is the InChIKey of 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid?
The InChIKey is SJNOUMVJTAWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)16-11-7-5-4-6-10(11)15-12(16)8-9-13(17)18/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid?
3-(1-tert-butylbenzimidazol-2-yl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 43142589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).