ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate

C14H20O4S — CID 12982679

IUPACethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate
SMILESCCOC(=O)[C@@](C)(SC)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O4S/c1-5-18-13(16)14(2,19-4)12(15)10-6-8-11(17-3)9-7-10/h6-9,12,15H,5H2,1-4H3/t12-,14+/m1/s1
InChIKeyUPWOTRILENGOFE-OCCSQVGLSA-N
MW284.38 g/mol
LogP2.41
Rot. Bonds6

About ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate

ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate (PubChem CID 12982679) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate
PubChem CID12982679
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate
SMILESCCOC(=O)[C@@](C)(SC)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O4S/c1-5-18-13(16)14(2,19-4)12(15)10-6-8-11(17-3)9-7-10/h6-9,12,15H,5H2,1-4H3/t12-,14+/m1/s1
InChIKeyUPWOTRILENGOFE-OCCSQVGLSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 21354872
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
CID 102075376
diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate
CID 3786807
2-ethyl-1-(4-methoxyphenyl)butane-1,2-diol
CID 103449306
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate?
The IUPAC name of ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate (CID 12982679) is ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate?
The canonical SMILES for ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate is CCOC(=O)[C@@](C)(SC)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate?
The InChIKey is UPWOTRILENGOFE-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H20O4S/c1-5-18-13(16)14(2,19-4)12(15)10-6-8-11(17-3)9-7-10/h6-9,12,15H,5H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate?
ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate has a molecular weight of 284.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-methyl-2-methylsulfanylpropanoate is sourced from PubChem (CID 12982679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).