methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate

C13H19N3O5S — CID 124855776

IUPACmethyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N[C@@H](C)[C@@H](CO)SC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5S/c1-7-5-9(13(18)21-3)11(16(19)20)12(14-7)15-8(2)10(6-17)22-4/h5,8,10,17H,6H2,1-4H3,(H,14,15)/t8-,10+/m0/s1
InChIKeyZOBBIEHPOZJLGR-WCBMZHEXSA-N
MW329.38 g/mol
LogP1.61
Rot. Bonds7

About methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate

methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate (PubChem CID 124855776) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate
PubChem CID124855776
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N[C@@H](C)[C@@H](CO)SC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5S/c1-7-5-9(13(18)21-3)11(16(19)20)12(14-7)15-8(2)10(6-17)22-4/h5,8,10,17H,6H2,1-4H3,(H,14,15)/t8-,10+/m0/s1
InChIKeyZOBBIEHPOZJLGR-WCBMZHEXSA-N
XLogP1.61
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate with MolForge

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Related Compounds

methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 106158982
2-[(4-methoxycarbonyl-6-methyl-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 122060444
3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163701
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carbonitrile
CID 103819962
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-2-methylsulfanylbutan-1-ol
CID 113239917
2-methylsulfanyl-3-[[3-nitro-6-(propylamino)-2-pyridinyl]amino]butan-1-ol
CID 106163470
3-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 103819994
methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate
CID 167847413
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
CID 124725743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate?
The IUPAC name of methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate (CID 124855776) is methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate is COC(=O)c1cc(C)nc(N[C@@H](C)[C@@H](CO)SC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate?
The InChIKey is ZOBBIEHPOZJLGR-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-7-5-9(13(18)21-3)11(16(19)20)12(14-7)15-8(2)10(6-17)22-4/h5,8,10,17H,6H2,1-4H3,(H,14,15)/t8-,10+/m0/s1.
What are the key properties of methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate?
methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 124855776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).