3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid

C12H16N2O4 — CID 55122810

IUPAC3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H16N2O4/c1-3-14(7-8(2)12(17)18)11(16)9-4-5-10(15)13-6-9/h4-6,8H,3,7H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyCPDWQBHKJQGOBZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.56
Rot. Bonds5

About 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid

3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 55122810) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID55122810
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H16N2O4/c1-3-14(7-8(2)12(17)18)11(16)9-4-5-10(15)13-6-9/h4-6,8H,3,7H2,1-2H3,(H,13,15)(H,17,18)
InChIKeyCPDWQBHKJQGOBZ-UHFFFAOYSA-N
XLogP0.56
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid (CID 55122810) is 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is CPDWQBHKJQGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-14(7-8(2)12(17)18)11(16)9-4-5-10(15)13-6-9/h4-6,8H,3,7H2,1-2H3,(H,13,15)(H,17,18).
What are the key properties of 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid?
3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55122810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).