3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid

C14H18N2O2 — CID 82295246

IUPAC3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
SMILESCC(C)(C)c1nc2ccc(CCC(=O)O)cc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)13-15-10-6-4-9(5-7-12(17)18)8-11(10)16-13/h4,6,8H,5,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVALXTJYLULTGIQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds3

About 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid

3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid (PubChem CID 82295246) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
PubChem CID82295246
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid
SMILESCC(C)(C)c1nc2ccc(CCC(=O)O)cc2[nH]1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)13-15-10-6-4-9(5-7-12(17)18)8-11(10)16-13/h4,6,8H,5,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVALXTJYLULTGIQ-UHFFFAOYSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-tert-butyl-3H-benzimidazol-5-yl)propan-1-ol
CID 117336779
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
1-[(2-tert-butyl-3H-benzimidazol-5-yl)methyl]cyclopropan-1-amine
CID 117360875
2-(2-tert-butyl-3H-benzimidazol-5-yl)-2-hydroxyacetic acid
CID 117373419
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
CID 61251536
N-tert-butyl-3-(2-phenyl-3H-benzimidazol-5-yl)propanamide
CID 53131415
3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid
CID 122565007
3-[4-[2-[(1R)-1-hydroxyethyl]-3H-benzimidazol-5-yl]phenyl]propanoic acid
CID 125442347
1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one
CID 165029394

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid (CID 82295246) is 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid is CC(C)(C)c1nc2ccc(CCC(=O)O)cc2[nH]1.
What is the InChIKey of 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid?
The InChIKey is VALXTJYLULTGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)13-15-10-6-4-9(5-7-12(17)18)8-11(10)16-13/h4,6,8H,5,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid?
3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-3H-benzimidazol-5-yl)propanoic acid is sourced from PubChem (CID 82295246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).