(2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid

C12H17NO3 — CID 146189276

IUPAC(2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid
SMILESCC(C)CC[C@@H](C(=O)O)n1ccccc1=O
InChIInChI=1S/C12H17NO3/c1-9(2)6-7-10(12(15)16)13-8-4-3-5-11(13)14/h3-5,8-10H,6-7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDALHZDGHILORCG-JTQLQIEISA-N
MW223.27 g/mol
LogP1.91
Rot. Bonds5

About (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid

(2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid (PubChem CID 146189276) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid
PubChem CID146189276
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid
SMILESCC(C)CC[C@@H](C(=O)O)n1ccccc1=O
InChIInChI=1S/C12H17NO3/c1-9(2)6-7-10(12(15)16)13-8-4-3-5-11(13)14/h3-5,8-10H,6-7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDALHZDGHILORCG-JTQLQIEISA-N
XLogP1.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid?
The IUPAC name of (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid (CID 146189276) is (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid.
What is the SMILES notation for (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid?
The canonical SMILES for (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid is CC(C)CC[C@@H](C(=O)O)n1ccccc1=O.
What is the InChIKey of (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid?
The InChIKey is DALHZDGHILORCG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(2)6-7-10(12(15)16)13-8-4-3-5-11(13)14/h3-5,8-10H,6-7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid?
(2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-2-(2-oxo-1-pyridinyl)hexanoic acid is sourced from PubChem (CID 146189276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).