4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid

C13H16N2O3 — CID 82118893

IUPAC4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
SMILESCC(C)C(CC(=O)O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O3/c1-7(2)9(6-12(16)17)8-3-4-10-11(5-8)15-13(18)14-10/h3-5,7,9H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVVYDHJSGXWQGEM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.07
Rot. Bonds4

About 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid

4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid (PubChem CID 82118893) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
PubChem CID82118893
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
SMILESCC(C)C(CC(=O)O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O3/c1-7(2)9(6-12(16)17)8-3-4-10-11(5-8)15-13(18)14-10/h3-5,7,9H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyVVYDHJSGXWQGEM-UHFFFAOYSA-N
XLogP2.07
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-methyl-1-(methylamino)butan-2-yl]-1,3-dihydrobenzimidazol-2-one
CID 116964358
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 115420745
3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116957926
5-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283003
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
5-(1-amino-2-methylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 43186831
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 116910558
5-amino-3-methyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanamide
CID 62935017
5-amino-3,3-dimethyl-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid
CID 62933664
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanehydrazide
CID 116843911
6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoic acid
CID 43446952

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
The IUPAC name of 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid (CID 82118893) is 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
The canonical SMILES for 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid is CC(C)C(CC(=O)O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
The InChIKey is VVYDHJSGXWQGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)9(6-12(16)17)8-3-4-10-11(5-8)15-13(18)14-10/h3-5,7,9H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid?
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pentanoic acid is sourced from PubChem (CID 82118893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).