3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid

C16H21N3O4 — CID 120516451

IUPAC3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc2[nH]c(=O)n(C)c2c1
InChIInChI=1S/C16H21N3O4/c1-10(2)9-19(7-6-14(20)21)15(22)11-4-5-12-13(8-11)18(3)16(23)17-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,23)(H,20,21)
InChIKeyPRLZCJCNKKRLTF-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.44
Rot. Bonds6

About 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid

3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 120516451) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID120516451
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1ccc2[nH]c(=O)n(C)c2c1
InChIInChI=1S/C16H21N3O4/c1-10(2)9-19(7-6-14(20)21)15(22)11-4-5-12-13(8-11)18(3)16(23)17-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,23)(H,20,21)
InChIKeyPRLZCJCNKKRLTF-UHFFFAOYSA-N
XLogP1.44
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

compound 1 (PMID: 25408830)
CID 1091852
5-Acetyl-1,3-dihydro-2H-benzimidazol-2-one
CID 13288769
2-oxo-N-phenyl-1-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 3232144
1-(4-Fluoro-benzyl)-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid (2,4-difluoro-phenyl)-amide
CID 6489623
6-benzoyl-3-benzyl-1H-benzimidazol-2-one
CID 44420189
6-benzoyl-3-(cyclohexylmethyl)-1H-benzimidazol-2-one
CID 44420193
3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
CID 56660023
3-butyl-5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-methylbenzimidazol-2-one
CID 118730747
5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-methylbenzimidazol-2-one
CID 118730751
5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1-ethyl-3-propylbenzimidazol-2-one
CID 118730755
5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-1,3-diethylbenzimidazol-2-one
CID 118730756
5-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-3-ethyl-1-propylbenzimidazol-2-one
CID 118730758

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 120516451) is 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1ccc2[nH]c(=O)n(C)c2c1.
What is the InChIKey of 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is PRLZCJCNKKRLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(2)9-19(7-6-14(20)21)15(22)11-4-5-12-13(8-11)18(3)16(23)17-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,23)(H,20,21).
What are the key properties of 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 319.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 120516451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).