4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid

C12H16N2O3 — CID 112515602

IUPAC4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid
SMILESCCCNC(=O)CC(C(=O)O)c1ccncc1
InChIInChI=1S/C12H16N2O3/c1-2-5-14-11(15)8-10(12(16)17)9-3-6-13-7-4-9/h3-4,6-7,10H,2,5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyFXPQESCUIWRYSP-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds6

About 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid

4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid (PubChem CID 112515602) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid
PubChem CID112515602
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid
SMILESCCCNC(=O)CC(C(=O)O)c1ccncc1
InChIInChI=1S/C12H16N2O3/c1-2-5-14-11(15)8-10(12(16)17)9-3-6-13-7-4-9/h3-4,6-7,10H,2,5,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyFXPQESCUIWRYSP-UHFFFAOYSA-N
XLogP1.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(ethylamino)-5-oxo-2-pyridin-4-ylpentanoic acid
CID 112515614
4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
CID 79437298
3,3-diphenyl-N-propylpropanamide
CID 4638647
3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
CID 117246613
3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
CID 117246574
N-[3-oxo-3-(propylamino)propyl]-3,3-diphenylpropanamide
CID 60551468
pyrene;2-pyridin-4-ylhexanoic acid
CID 175281888
2-[(3-amino-4-pyridinyl)sulfanyl]-N-propylacetamide
CID 43300145
2-pyridin-4-ylbutanamide
CID 67405148
N-propyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide
CID 27388
3-cyano-N-(2-methoxyethyl)-3-pyridin-4-ylpropanamide
CID 112515463
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid?
The IUPAC name of 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid (CID 112515602) is 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid is CCCNC(=O)CC(C(=O)O)c1ccncc1.
What is the InChIKey of 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid?
The InChIKey is FXPQESCUIWRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-5-14-11(15)8-10(12(16)17)9-3-6-13-7-4-9/h3-4,6-7,10H,2,5,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid?
4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 112515602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).