3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid

C15H24N2O4 — CID 82217142

IUPAC3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid
SMILESCCC(C)n1c(C)cc(=O)c(O)c1CN(C)CCC(=O)O
InChIInChI=1S/C15H24N2O4/c1-5-10(2)17-11(3)8-13(18)15(21)12(17)9-16(4)7-6-14(19)20/h8,10,21H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyYCAOQCIISSGPGR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.74
Rot. Bonds7

About 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid

3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid (PubChem CID 82217142) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid
PubChem CID82217142
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid
SMILESCCC(C)n1c(C)cc(=O)c(O)c1CN(C)CCC(=O)O
InChIInChI=1S/C15H24N2O4/c1-5-10(2)17-11(3)8-13(18)15(21)12(17)9-16(4)7-6-14(19)20/h8,10,21H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyYCAOQCIISSGPGR-UHFFFAOYSA-N
XLogP1.74
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid (CID 82217142) is 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid is CCC(C)n1c(C)cc(=O)c(O)c1CN(C)CCC(=O)O.
What is the InChIKey of 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
The InChIKey is YCAOQCIISSGPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-10(2)17-11(3)8-13(18)15(21)12(17)9-16(4)7-6-14(19)20/h8,10,21H,5-7,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid?
3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-yl-3-hydroxy-6-methyl-4-oxo-2-pyridinyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 82217142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).