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

C17H18N2O3 — CID 4259090

IUPAC4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1ccc(C(=O)CC(NCc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22)
InChIKeyAULIMKFLATWWGW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.21
Rot. Bonds7

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

4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 4259090) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID4259090
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESCc1ccc(C(=O)CC(NCc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22)
InChIKeyAULIMKFLATWWGW-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

(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 94270981
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7308029
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
(1R)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28670989
1-(2,4-dimethylphenyl)-2-(pyridin-3-ylmethylamino)propan-1-one
CID 82100550

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 4259090) is 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is Cc1ccc(C(=O)CC(NCc2cccnc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is AULIMKFLATWWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22).
What are the key properties of 4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-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-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 4259090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).