tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate

C26H43NO7S — CID 174259650

IUPACtert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H43NO7S/c1-19(22(29)33-8)17-20-11-9-12-21(27-20)26(7,23(30)34-24(2,3)4)14-10-13-25(5,6)18-35(31,32)16-15-28/h9,11-12,19,28H,10,13-18H2,1-8H3/t19-,26?/m0/s1
InChIKeyRAJLGCDETMFSCC-SXMXNQBWSA-N
MW513.70 g/mol
LogP3.64
Rot. Bonds13

About tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate

tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate (PubChem CID 174259650) has the molecular formula C26H43NO7S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate
PubChem CID174259650
Molecular FormulaC26H43NO7S
Molecular Weight513.70 g/mol
Exact Mass513.28
IUPAC Nametert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate
SMILESCOC(=O)[C@@H](C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H43NO7S/c1-19(22(29)33-8)17-20-11-9-12-21(27-20)26(7,23(30)34-24(2,3)4)14-10-13-25(5,6)18-35(31,32)16-15-28/h9,11-12,19,28H,10,13-18H2,1-8H3/t19-,26?/m0/s1
InChIKeyRAJLGCDETMFSCC-SXMXNQBWSA-N
XLogP3.64
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate with MolForge

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Related Compounds

ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
CID 174258640
(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
CID 171077891
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
methyl (2R)-3-[3-[2-[3-[5-[(4-bromo-6-fluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]pyrazol-1-yl]-7-(2-hydroxyethylsulfonyl)-6,6-dimethylheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076050
methyl 3-(6,7-dimethoxyquinolin-2-yl)-2-methylpropanoate
CID 82250498
methyl 3-(5-hydroxy-2-pyridinyl)-2-methylpropanoate
CID 134591352
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
methyl (2S)-3-(3-chlorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 153372579
3-(6-tert-butyl-2-pyridinyl)propane-1,2-diol
CID 20709436
(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
CID 174263873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate?
The IUPAC name of tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate (CID 174259650) is tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate?
The canonical SMILES for tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate is COC(=O)[C@@H](C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate?
The InChIKey is RAJLGCDETMFSCC-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H43NO7S/c1-19(22(29)33-8)17-20-11-9-12-21(27-20)26(7,23(30)34-24(2,3)4)14-10-13-25(5,6)18-35(31,32)16-15-28/h9,11-12,19,28H,10,13-18H2,1-8H3/t19-,26?/m0/s1.
What are the key properties of tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate?
tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate has a molecular weight of 513.70 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate is sourced from PubChem (CID 174259650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).