[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

C20H24N2O3S — CID 7790591

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cccnc1Sc1ccc(C)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-5-15(4)22-18(23)12-25-20(24)17-7-6-10-21-19(17)26-16-9-8-13(2)14(3)11-16/h6-11,15H,5,12H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyCHWIUTZGQIJTHG-HNNXBMFYSA-N
MW372.49 g/mol
LogP3.92
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate (PubChem CID 7790591) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
PubChem CID7790591
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cccnc1Sc1ccc(C)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-5-15(4)22-18(23)12-25-20(24)17-7-6-10-21-19(17)26-16-9-8-13(2)14(3)11-16/h6-11,15H,5,12H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyCHWIUTZGQIJTHG-HNNXBMFYSA-N
XLogP3.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790621
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790603
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8887569
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773885
2-(3,4-dimethylphenyl)sulfanyl-N-(1-methoxypropan-2-yl)pyridine-3-carboxamide
CID 18161224
[2-oxo-2-(propylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773891
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400463
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343862
N-butan-2-yl-2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 4784859

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate (CID 7790591) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate is CC[C@H](C)NC(=O)COC(=O)c1cccnc1Sc1ccc(C)c(C)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is CHWIUTZGQIJTHG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-5-15(4)22-18(23)12-25-20(24)17-7-6-10-21-19(17)26-16-9-8-13(2)14(3)11-16/h6-11,15H,5,12H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7790591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).