4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid

C17H18N2O3 — CID 82322309

IUPAC4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NCc2ccccn2)cc1
InChIInChI=1S/C17H18N2O3/c1-12-5-7-13(8-6-12)17(22)15(10-16(20)21)19-11-14-4-2-3-9-18-14/h2-9,15,19H,10-11H2,1H3,(H,20,21)
InChIKeyICWLHSVJCYJLRT-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.21
Rot. Bonds7

About 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid

4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 82322309) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID82322309
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NCc2ccccn2)cc1
InChIInChI=1S/C17H18N2O3/c1-12-5-7-13(8-6-12)17(22)15(10-16(20)21)19-11-14-4-2-3-9-18-14/h2-9,15,19H,10-11H2,1H3,(H,20,21)
InChIKeyICWLHSVJCYJLRT-UHFFFAOYSA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101225
1-(4-methylphenyl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 94270980
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 41301905
3-methyl-2-(pyridin-2-ylmethylamino)butanamide
CID 67707485
zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate
CID 139144713
methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
CID 93105864
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023
methyl 3-phenyl-3-(pyridin-2-ylmethylamino)propanoate
CID 139997097
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
N-(4-methylphenyl)-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109060879
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
2-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 17309406

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid (CID 82322309) is 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid is Cc1ccc(C(=O)C(CC(=O)O)NCc2ccccn2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is ICWLHSVJCYJLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-5-7-13(8-6-12)17(22)15(10-16(20)21)19-11-14-4-2-3-9-18-14/h2-9,15,19H,10-11H2,1H3,(H,20,21).
What are the key properties of 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid?
4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-oxo-3-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 82322309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).