3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid

C17H18N2O3 — CID 71767725

IUPAC3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid
SMILESCC(CCc1ccccc1)C(=O)Nc1cnccc1C(=O)O
InChIInChI=1S/C17H18N2O3/c1-12(7-8-13-5-3-2-4-6-13)16(20)19-15-11-18-10-9-14(15)17(21)22/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyWTOAEVYFUCBKCZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.99
Rot. Bonds6

About 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid

3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid (PubChem CID 71767725) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid
PubChem CID71767725
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid
SMILESCC(CCc1ccccc1)C(=O)Nc1cnccc1C(=O)O
InChIInChI=1S/C17H18N2O3/c1-12(7-8-13-5-3-2-4-6-13)16(20)19-15-11-18-10-9-14(15)17(21)22/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyWTOAEVYFUCBKCZ-UHFFFAOYSA-N
XLogP2.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(4-chloro-3-pyridinyl)-4-phenylbutanamide
CID 104984746
3-(4-hydroxybutan-2-ylamino)pyridine-4-carboxylic acid
CID 83187293
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
3-[(2-naphthalen-2-ylacetyl)amino]pyridine-4-carboxylic acid
CID 71767584
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
2-methyl-4-phenylbutanoic acid
CID 66896591
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
3-(4-naphthalen-2-ylbutanoylamino)pyridine-4-carboxylic acid
CID 71767585
(2R)-N-(4-chloro-3-methylphenyl)-2-methyl-4-phenylbutanamide
CID 59895134
3-(2-phenylanilino)pyridine-4-carboxylic acid
CID 71766720
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid (CID 71767725) is 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid is CC(CCc1ccccc1)C(=O)Nc1cnccc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid?
The InChIKey is WTOAEVYFUCBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(7-8-13-5-3-2-4-6-13)16(20)19-15-11-18-10-9-14(15)17(21)22/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid?
3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-4-phenylbutanoyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 71767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).