4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid

C13H18N2O3 — CID 115163778

IUPAC4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CNC(=O)CCC(=O)O)c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-13(2,10-4-3-7-14-8-10)9-15-11(16)5-6-12(17)18/h3-4,7-8H,5-6,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBIXQKFMAOZPDKH-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.34
Rot. Bonds6

About 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid

4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid (PubChem CID 115163778) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
PubChem CID115163778
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CNC(=O)CCC(=O)O)c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-13(2,10-4-3-7-14-8-10)9-15-11(16)5-6-12(17)18/h3-4,7-8H,5-6,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBIXQKFMAOZPDKH-UHFFFAOYSA-N
XLogP1.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-2-pyridin-3-ylpropyl)-3-sulfanylpropanamide
CID 115168144
4-amino-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115155544
N-(2-methyl-2-pyridin-3-ylpropyl)-3-oxobutanamide
CID 115176671
2-methyl-4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115165229
(2-methyl-2-pyridin-3-ylpropyl)urea
CID 115168843
2-cyano-N-(2-methyl-2-pyridin-3-ylpropyl)acetamide
CID 115173451
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
CID 115218841
2,2-dimethyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]-3-oxopropanoic acid
CID 115164093
3-amino-2,2-dimethyl-N-(2-methyl-2-pyridin-3-ylpropyl)propanamide
CID 115154800
4-amino-2,2-dimethyl-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115157165
2-(hydroxymethyl)-N-(2-methyl-2-pyridin-3-ylpropyl)butanamide
CID 115186797
2-methyl-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115219667

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid (CID 115163778) is 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid is CC(C)(CNC(=O)CCC(=O)O)c1cccnc1.
What is the InChIKey of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is BIXQKFMAOZPDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,10-4-3-7-14-8-10)9-15-11(16)5-6-12(17)18/h3-4,7-8H,5-6,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid?
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115163778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).