2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid

C15H19N3O3 — CID 79789545

IUPAC2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCn1cnc2ccccc21)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-15(2,14(20)21)17-13(19)8-9-18-10-16-11-6-4-5-7-12(11)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyBGMQGBJWWXPBAI-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.80
Rot. Bonds6

About 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid

2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid (PubChem CID 79789545) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
PubChem CID79789545
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCn1cnc2ccccc21)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-15(2,14(20)21)17-13(19)8-9-18-10-16-11-6-4-5-7-12(11)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyBGMQGBJWWXPBAI-UHFFFAOYSA-N
XLogP1.80
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzimidazol-1-yl)-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65114475
2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid
CID 119199226
N-(1-amino-2,4-dimethylpentan-2-yl)-3-(benzimidazol-1-yl)propanamide
CID 119598214
3-(benzimidazol-1-yl)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)propanamide
CID 122230767
3-(benzimidazol-1-yl)-N-benzylpropanamide
CID 4972644
3-(benzimidazol-1-yl)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111520132
3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid
CID 66167640
3-(benzimidazol-1-yl)-N-[2-(methylamino)propyl]propanamide
CID 120827403
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
CID 60675736
2-[3-(benzimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63914686
3-(benzimidazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 134012965
3-(benzimidazol-1-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)propanamide
CID 103681678

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid (CID 79789545) is 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCn1cnc2ccccc21)C(=O)O.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is BGMQGBJWWXPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-15(2,14(20)21)17-13(19)8-9-18-10-16-11-6-4-5-7-12(11)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid?
2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79789545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).