4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid

C14H16N2O3 — CID 82500461

IUPAC4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
SMILESCC(C)n1cnc2cc(C(=O)CCC(=O)O)ccc21
InChIInChI=1S/C14H16N2O3/c1-9(2)16-8-15-11-7-10(3-4-12(11)16)13(17)5-6-14(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
InChIKeyVFPKTPCMADCSIT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.66
Rot. Bonds5

About 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid

4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid (PubChem CID 82500461) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
PubChem CID82500461
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
SMILESCC(C)n1cnc2cc(C(=O)CCC(=O)O)ccc21
InChIInChI=1S/C14H16N2O3/c1-9(2)16-8-15-11-7-10(3-4-12(11)16)13(17)5-6-14(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
InChIKeyVFPKTPCMADCSIT-UHFFFAOYSA-N
XLogP2.66
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 117407600
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
CID 82502143
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
N-benzyl-N-methyl-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765703
N-(4-acetylphenyl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765756
1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
CID 61472679
(2,6-dimethylpiperidin-1-yl)-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765727
(1-propan-2-ylbenzimidazol-5-yl)methanol
CID 68642679
N-methyl-1-propan-2-yl-N-(2-pyridin-4-ylethyl)benzimidazole-5-carboxamide
CID 110765720
N-(3-acetamidophenyl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 110765757
2-[2-(3-methylphenyl)ethyl-(1-propan-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
CID 110165448

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid (CID 82500461) is 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid is CC(C)n1cnc2cc(C(=O)CCC(=O)O)ccc21.
What is the InChIKey of 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
The InChIKey is VFPKTPCMADCSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)16-8-15-11-7-10(3-4-12(11)16)13(17)5-6-14(18)19/h3-4,7-9H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid?
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid is sourced from PubChem (CID 82500461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).