2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid

C14H14N4O3 — CID 64582098

IUPAC2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
SMILESCC(=O)NC(Cn1c(CC#N)nc2ccccc21)C(=O)O
InChIInChI=1S/C14H14N4O3/c1-9(19)16-11(14(20)21)8-18-12-5-3-2-4-10(12)17-13(18)6-7-15/h2-5,11H,6,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyYCVVNMPMXHFMDH-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.69
Rot. Bonds5

About 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid

2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 64582098) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
PubChem CID64582098
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
SMILESCC(=O)NC(Cn1c(CC#N)nc2ccccc21)C(=O)O
InChIInChI=1S/C14H14N4O3/c1-9(19)16-11(14(20)21)8-18-12-5-3-2-4-10(12)17-13(18)6-7-15/h2-5,11H,6,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyYCVVNMPMXHFMDH-UHFFFAOYSA-N
XLogP0.69
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-acetamido-3-(benzimidazol-1-yl)propanoic acid
CID 64583290
N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]acetamide
CID 3995612
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
N-[(1R)-1-[1-(2-cyanoethyl)benzimidazol-2-yl]ethyl]acetamide
CID 39948802
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-[1-(2-oxo-2-piperazin-1-ylethyl)benzimidazol-2-yl]acetonitrile
CID 63640507

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid (CID 64582098) is 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid is CC(=O)NC(Cn1c(CC#N)nc2ccccc21)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is YCVVNMPMXHFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9(19)16-11(14(20)21)8-18-12-5-3-2-4-10(12)17-13(18)6-7-15/h2-5,11H,6,8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid?
2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 286.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 64582098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).