2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid

C12H15BrN2O4 — CID 43245241

IUPAC2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7(2)11(12(18)19)14-9(16)6-15-5-8(13)3-4-10(15)17/h3-5,7,11H,6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyWDBVGXUMMYARTG-UHFFFAOYSA-N
MW331.17 g/mol
LogP0.84
Rot. Bonds5

About 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 43245241) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID43245241
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7(2)11(12(18)19)14-9(16)6-15-5-8(13)3-4-10(15)17/h3-5,7,11H,6H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyWDBVGXUMMYARTG-UHFFFAOYSA-N
XLogP0.84
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid (CID 43245241) is 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is WDBVGXUMMYARTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7(2)11(12(18)19)14-9(16)6-15-5-8(13)3-4-10(15)17/h3-5,7,11H,6H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43245241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).