3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid

C17H23NO3 — CID 82322826

IUPAC3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
SMILESCC(C)Cc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)9-12-3-5-13(6-4-12)17(21)15(10-16(19)20)18-14-7-8-14/h3-6,11,14-15,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyXUXMBVTWTWKJSZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.66
Rot. Bonds8

About 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid

3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid (PubChem CID 82322826) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
PubChem CID82322826
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
SMILESCC(C)Cc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1
InChIInChI=1S/C17H23NO3/c1-11(2)9-12-3-5-13(6-4-12)17(21)15(10-16(19)20)18-14-7-8-14/h3-6,11,14-15,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyXUXMBVTWTWKJSZ-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic 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-(cyclopropylamino)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 112514525
3-(cyclopropylamino)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 82322525
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
3-(cyclopropylamino)-4-(3,4-dimethoxyphenyl)-4-oxobutanoic acid
CID 82322560
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728
4-[[4-(2-methylpropyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 166193453
3-(cyclopropylamino)-4-(4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 82322506
2-(cyclopropylamino)-3-(4-ethylphenyl)propanoic acid
CID 112514377
methyl 3-(cyclopropylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349366
2-(methylamino)-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 112512195
4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
CID 122030055
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid (CID 82322826) is 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid is CC(C)Cc1ccc(C(=O)C(CC(=O)O)NC2CC2)cc1.
What is the InChIKey of 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
The InChIKey is XUXMBVTWTWKJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11(2)9-12-3-5-13(6-4-12)17(21)15(10-16(19)20)18-14-7-8-14/h3-6,11,14-15,18H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82322826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).