methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate

C13H20N2O3S — CID 114198895

IUPACmethyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CNC(C)C(CO)SC
InChIInChI=1S/C13H20N2O3S/c1-9(12(8-16)19-3)15-7-11-10(13(17)18-2)5-4-6-14-11/h4-6,9,12,15-16H,7-8H2,1-3H3
InChIKeyNCSSXBQONIMPCJ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.07
Rot. Bonds7

About methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate

methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate (PubChem CID 114198895) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate
PubChem CID114198895
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1CNC(C)C(CO)SC
InChIInChI=1S/C13H20N2O3S/c1-9(12(8-16)19-3)15-7-11-10(13(17)18-2)5-4-6-14-11/h4-6,9,12,15-16H,7-8H2,1-3H3
InChIKeyNCSSXBQONIMPCJ-UHFFFAOYSA-N
XLogP1.07
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

2-methylsulfanyl-3-(pyrimidin-2-ylmethylamino)butan-1-ol
CID 106160499
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
methyl 2-[(2,3,3-trimethylbutylamino)methyl]pyridine-3-carboxylate
CID 114198781
methyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]pyridine-3-carboxylate
CID 114198641
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
methyl 2-(3-hydroxy-2-methylpropyl)sulfanylpyridine-3-carboxylate
CID 66105968
2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 106162362
methyl 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carboxylate
CID 79247382
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 103799099
methyl 2-methyl-3-[(3-methyl-2-pyridinyl)methylamino]butanoate
CID 79397097
methyl 2-[(3-hydroxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 65034793
N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2-quinolin-8-ylacetamide
CID 97247799

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate (CID 114198895) is methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate is COC(=O)c1cccnc1CNC(C)C(CO)SC.
What is the InChIKey of methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate?
The InChIKey is NCSSXBQONIMPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(12(8-16)19-3)15-7-11-10(13(17)18-2)5-4-6-14-11/h4-6,9,12,15-16H,7-8H2,1-3H3.
What are the key properties of methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate?
methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 114198895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).