2-benzyl-3-iminobutanoic acid

C11H13NO2 — CID 54098054

IUPAC2-benzyl-3-iminobutanoic acid
SMILES[H]/N=C(\C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,13,14)/b12-8+
InChIKeyMYNXDGBCKALNHG-XYOKQWHBSA-N
MW191.23 g/mol
LogP1.97
Rot. Bonds4

About 2-benzyl-3-iminobutanoic acid

2-benzyl-3-iminobutanoic acid (PubChem CID 54098054) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-benzyl-3-iminobutanoic acid.

Molecular Properties

Compound Name2-benzyl-3-iminobutanoic acid
PubChem CID54098054
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-benzyl-3-iminobutanoic acid
SMILES[H]/N=C(\C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,13,14)/b12-8+
InChIKeyMYNXDGBCKALNHG-XYOKQWHBSA-N
XLogP1.97
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-benzyl-3-iminobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-methylbut-3-enoic acid
CID 57064643
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
magnesium;2-benzyl-3-fluoro-3-oxopropanoic acid;hydride
CID 173293862
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
methyl 2-benzyl-3-oxobutanoate
CID 10679785
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-iminobutanoic acid?
The IUPAC name of 2-benzyl-3-iminobutanoic acid (CID 54098054) is 2-benzyl-3-iminobutanoic acid.
What is the SMILES notation for 2-benzyl-3-iminobutanoic acid?
The canonical SMILES for 2-benzyl-3-iminobutanoic acid is [H]/N=C(\C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-iminobutanoic acid?
The InChIKey is MYNXDGBCKALNHG-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3,(H,13,14)/b12-8+.
What are the key properties of 2-benzyl-3-iminobutanoic acid?
2-benzyl-3-iminobutanoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-iminobutanoic acid is sourced from PubChem (CID 54098054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).