[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

C20H24N2O3S — CID 8741093

IUPAC[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H24N2O3S/c1-13-8-10-15(11-9-13)26-18-16(7-6-12-21-18)19(24)25-14(2)17(23)22-20(3,4)5/h6-12,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyHPFXUBLUZNQSJN-AWEZNQCLSA-N
MW372.49 g/mol
LogP4.00
Rot. Bonds5

About [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate (PubChem CID 8741093) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
PubChem CID8741093
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
SMILESCc1ccc(Sc2ncccc2C(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H24N2O3S/c1-13-8-10-15(11-9-13)26-18-16(7-6-12-21-18)19(24)25-14(2)17(23)22-20(3,4)5/h6-12,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyHPFXUBLUZNQSJN-AWEZNQCLSA-N
XLogP4.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 8741098
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
CID 26735238
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773911
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 41187115
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42981725
[(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 26439901
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55487884
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773883
N-(2-methylbutan-2-yl)-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 2558790
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 8741122
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55422318
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773885

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate (CID 8741093) is [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate is Cc1ccc(Sc2ncccc2C(=O)O[C@@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is HPFXUBLUZNQSJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-8-10-15(11-9-13)26-18-16(7-6-12-21-18)19(24)25-14(2)17(23)22-20(3,4)5/h6-12,14H,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate?
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8741093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).