tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate

C16H28O5S — CID 102027582

IUPACtert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate
SMILESCSCCC(=O)OC(C(=O)OC(C)(C)C)C(C)C(=O)C(C)C
InChIInChI=1S/C16H28O5S/c1-10(2)13(18)11(3)14(15(19)21-16(4,5)6)20-12(17)8-9-22-7/h10-11,14H,8-9H2,1-7H3
InChIKeyLUGIHVRFNNEPFM-UHFFFAOYSA-N
MW332.46 g/mol
LogP2.85
Rot. Bonds8

About tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate

tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate (PubChem CID 102027582) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate
PubChem CID102027582
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate
SMILESCSCCC(=O)OC(C(=O)OC(C)(C)C)C(C)C(=O)C(C)C
InChIInChI=1S/C16H28O5S/c1-10(2)13(18)11(3)14(15(19)21-16(4,5)6)20-12(17)8-9-22-7/h10-11,14H,8-9H2,1-7H3
InChIKeyLUGIHVRFNNEPFM-UHFFFAOYSA-N
XLogP2.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-3-methyl-2-(3-methylsulfanylpropanoylamino)butanoate
CID 81003425
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
CID 168744820
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265875
tert-butyl 3-(2-methylsulfanylethoxy)propanoate
CID 134423942
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140
(3R)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-methylsulfanylpentanoic acid
CID 170899691
tert-butyl (2S)-3-amino-2-methoxybutanoate
CID 141193665
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate?
The IUPAC name of tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate (CID 102027582) is tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate?
The canonical SMILES for tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate is CSCCC(=O)OC(C(=O)OC(C)(C)C)C(C)C(=O)C(C)C.
What is the InChIKey of tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate?
The InChIKey is LUGIHVRFNNEPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5S/c1-10(2)13(18)11(3)14(15(19)21-16(4,5)6)20-12(17)8-9-22-7/h10-11,14H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate?
tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate has a molecular weight of 332.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-2-(3-methylsulfanylpropanoyloxy)-4-oxohexanoate is sourced from PubChem (CID 102027582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).