(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid

C13H20N2O3 — CID 122585936

IUPAC(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid
SMILESCN[C@H](C(=O)O)[C@H](O)[C@H](C)CCc1ccncc1
InChIInChI=1S/C13H20N2O3/c1-9(12(16)11(14-2)13(17)18)3-4-10-5-7-15-8-6-10/h5-9,11-12,14,16H,3-4H2,1-2H3,(H,17,18)/t9-,11+,12-/m1/s1
InChIKeyUKLPUSDQTONAOA-ADEWGFFLSA-N
MW252.31 g/mol
LogP0.68
Rot. Bonds7

About (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid

(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid (PubChem CID 122585936) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid
PubChem CID122585936
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid
SMILESCN[C@H](C(=O)O)[C@H](O)[C@H](C)CCc1ccncc1
InChIInChI=1S/C13H20N2O3/c1-9(12(16)11(14-2)13(17)18)3-4-10-5-7-15-8-6-10/h5-9,11-12,14,16H,3-4H2,1-2H3,(H,17,18)/t9-,11+,12-/m1/s1
InChIKeyUKLPUSDQTONAOA-ADEWGFFLSA-N
XLogP0.68
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid with MolForge

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Related Compounds

3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
CID 113269883
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
N-methyl-1,5-dipyridin-4-ylpentan-3-amine
CID 11253852
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
7-(4,5-dihydro-1,3-oxazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino)heptanoic acid
CID 122588388
N,5-dimethyl-1-pyridin-4-ylhexan-3-amine
CID 105082999
acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
CID 162691317
4-pyridin-4-ylbutan-2-amine;hydrobromide
CID 122657673
6-methyl-1-pyridin-4-ylheptan-3-ol
CID 105085467

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid?
The IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid (CID 122585936) is (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid is CN[C@H](C(=O)O)[C@H](O)[C@H](C)CCc1ccncc1.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid?
The InChIKey is UKLPUSDQTONAOA-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(12(16)11(14-2)13(17)18)3-4-10-5-7-15-8-6-10/h5-9,11-12,14,16H,3-4H2,1-2H3,(H,17,18)/t9-,11+,12-/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid?
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid is sourced from PubChem (CID 122585936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).