(2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid

C12H18N2O4 — CID 67990946

IUPAC(2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
SMILESCCCC([C@H](N)C(=O)O)n1cc(O)c(=O)cc1C
InChIInChI=1S/C12H18N2O4/c1-3-4-8(11(13)12(17)18)14-6-10(16)9(15)5-7(14)2/h5-6,8,11,16H,3-4,13H2,1-2H3,(H,17,18)/t8?,11-/m0/s1
InChIKeyAIIISJGRWWQWJE-LYNSQETBSA-N
MW254.29 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid

(2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid (PubChem CID 67990946) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
PubChem CID67990946
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
SMILESCCCC([C@H](N)C(=O)O)n1cc(O)c(=O)cc1C
InChIInChI=1S/C12H18N2O4/c1-3-4-8(11(13)12(17)18)14-6-10(16)9(15)5-7(14)2/h5-6,8,11,16H,3-4,13H2,1-2H3,(H,17,18)/t8?,11-/m0/s1
InChIKeyAIIISJGRWWQWJE-LYNSQETBSA-N
XLogP0.62
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid (CID 67990946) is (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid is CCCC([C@H](N)C(=O)O)n1cc(O)c(=O)cc1C.
What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid?
The InChIKey is AIIISJGRWWQWJE-LYNSQETBSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-8(11(13)12(17)18)14-6-10(16)9(15)5-7(14)2/h5-6,8,11,16H,3-4,13H2,1-2H3,(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid?
(2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid is sourced from PubChem (CID 67990946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).