4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid

C13H17BrN2O4 — CID 62042634

IUPAC4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BrN2O4/c1-13(2,6-5-12(19)20)15-10(17)8-16-7-9(14)3-4-11(16)18/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyHIYSDYGBJQLOIF-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.37
Rot. Bonds6

About 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid

4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 62042634) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid
PubChem CID62042634
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C13H17BrN2O4/c1-13(2,6-5-12(19)20)15-10(17)8-16-7-9(14)3-4-11(16)18/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyHIYSDYGBJQLOIF-UHFFFAOYSA-N
XLogP1.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid (CID 62042634) is 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is HIYSDYGBJQLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,6-5-12(19)20)15-10(17)8-16-7-9(14)3-4-11(16)18/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62042634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).