3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid

C17H15N3O3 — CID 19827878

IUPAC3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C17H15N3O3/c1-10(8-15(21)22)16(23)12-2-3-13-14(9-12)20-17(19-13)11-4-6-18-7-5-11/h2-7,9-10H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyREVHYGOAGQDFBT-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.92
Rot. Bonds5

About 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid

3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid (PubChem CID 19827878) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
PubChem CID19827878
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C17H15N3O3/c1-10(8-15(21)22)16(23)12-2-3-13-14(9-12)20-17(19-13)11-4-6-18-7-5-11/h2-7,9-10H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyREVHYGOAGQDFBT-UHFFFAOYSA-N
XLogP2.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685984
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
methyl 3-(benzenesulfinyl)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 18685918
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
CID 91673805
2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 18685870
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
methane;(2S)-2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 159311933
methyl 2-[(2-pyridin-4-yl-3H-benzimidazole-5-carbonyl)amino]-3-pyrimidin-2-ylsulfanylpropanoate
CID 18685915

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid (CID 19827878) is 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid is CC(CC(=O)O)C(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid?
The InChIKey is REVHYGOAGQDFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10(8-15(21)22)16(23)12-2-3-13-14(9-12)20-17(19-13)11-4-6-18-7-5-11/h2-7,9-10H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid?
3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(2-pyridin-4-yl-3H-benzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 19827878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).