6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid

C12H18N2O3S — CID 106161963

IUPAC6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
SMILESCSC(CO)C(C)Nc1ccc(C(=O)O)c(C)n1
InChIInChI=1S/C12H18N2O3S/c1-7-9(12(16)17)4-5-11(13-7)14-8(2)10(6-15)18-3/h4-5,8,10,15H,6H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyYKWOABRHWZMISZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.61
Rot. Bonds6

About 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid

6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid (PubChem CID 106161963) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
PubChem CID106161963
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
SMILESCSC(CO)C(C)Nc1ccc(C(=O)O)c(C)n1
InChIInChI=1S/C12H18N2O3S/c1-7-9(12(16)17)4-5-11(13-7)14-8(2)10(6-15)18-3/h4-5,8,10,15H,6H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyYKWOABRHWZMISZ-UHFFFAOYSA-N
XLogP1.61
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
2-methyl-6-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79885614
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162770
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 114152086
3-fluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106161995
3-[(6-aminopyridazin-3-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106162990
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol
CID 124729995
3-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-2-carbonitrile
CID 114151096
methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 106158982

Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid (CID 106161963) is 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid is CSC(CO)C(C)Nc1ccc(C(=O)O)c(C)n1.
What is the InChIKey of 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid?
The InChIKey is YKWOABRHWZMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7-9(12(16)17)4-5-11(13-7)14-8(2)10(6-15)18-3/h4-5,8,10,15H,6H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid?
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 106161963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).