methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate

C13H18N2O3S2 — CID 2778550

IUPACmethyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cccnc1SC
InChIInChI=1S/C13H18N2O3S2/c1-18-13(17)10(6-8-19-2)15-11(16)9-5-4-7-14-12(9)20-3/h4-5,7,10H,6,8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyGSUDSBHFXNANTM-JTQLQIEISA-N
MW314.43 g/mol
LogP1.83
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate (PubChem CID 2778550) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate
PubChem CID2778550
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1cccnc1SC
InChIInChI=1S/C13H18N2O3S2/c1-18-13(17)10(6-8-19-2)15-11(16)9-5-4-7-14-12(9)20-3/h4-5,7,10H,6,8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyGSUDSBHFXNANTM-JTQLQIEISA-N
XLogP1.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
2-(Cyclopropylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2365800
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
N-cycloheptyl-2-methylsulfanylpyridine-3-carboxamide
CID 2505911
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388
N-cyclooctyl-2-methylsulfanylpyridine-3-carboxamide
CID 8119543
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Ylsulfanyl]Acetic Acid Methyl Ester
CID 10267982
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Ylsulfanyl]Acetic Acid Propyl Ester
CID 12146502
N-cyclohexyl-2-propylsulfanylpyridine-3-carboxamide
CID 15016062
3-[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Ylsulfanyl]Propionic Acid Methyl Ester
CID 15981315
N-methyl-N-(oxan-4-yl)-2-propylsulfanylpyridine-3-carboxamide
CID 60165655

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate (CID 2778550) is methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)c1cccnc1SC.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate?
The InChIKey is GSUDSBHFXNANTM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-18-13(17)10(6-8-19-2)15-11(16)9-5-4-7-14-12(9)20-3/h4-5,7,10H,6,8H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate has a molecular weight of 314.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 2778550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).