methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C20H26N2O8S — CID 102480024

IUPACmethyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C(=O)C=CC(O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O8S/c1-12-6-8-13(9-7-12)31(27,28)22-15(24)11-10-14(23)17(22)16(18(25)29-5)21-19(26)30-20(2,3)4/h6-11,15-17,24H,1-5H3,(H,21,26)/t15?,16-,17-/m0/s1
InChIKeySKWVYECSPUOKGZ-BSOSBYQFSA-N
MW454.50 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102480024) has the molecular formula C20H26N2O8S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102480024
Molecular FormulaC20H26N2O8S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Namemethyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C(=O)C=CC(O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O8S/c1-12-6-8-13(9-7-12)31(27,28)22-15(24)11-10-14(23)17(22)16(18(25)29-5)21-19(26)30-20(2,3)4/h6-11,15-17,24H,1-5H3,(H,21,26)/t15?,16-,17-/m0/s1
InChIKeySKWVYECSPUOKGZ-BSOSBYQFSA-N
XLogP0.88
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,6S)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]methyl 2,2-dimethylpropanoate
CID 56651485
methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 10342190
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10529824
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
1-(4-methylphenyl)sulfonyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-3-carboxylic acid
CID 118520367
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
tert-butyl N-[(1S)-1-[(2R)-1-(4-methylphenyl)-3,4-dioxoazetidin-2-yl]ethyl]carbamate
CID 10381202

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102480024) is methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C(=O)C=CC(O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is SKWVYECSPUOKGZ-BSOSBYQFSA-N. The full InChI is InChI=1S/C20H26N2O8S/c1-12-6-8-13(9-7-12)31(27,28)22-15(24)11-10-14(23)17(22)16(18(25)29-5)21-19(26)30-20(2,3)4/h6-11,15-17,24H,1-5H3,(H,21,26)/t15?,16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 454.50 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-3-oxo-2,6-dihydropyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102480024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).