2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid

C22H32O5S — CID 123104268

IUPAC2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
SMILESCC(C)(C)C1CCC(OC(=O)CS(=O)C(CCc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C22H32O5S/c1-22(2,3)17-10-12-18(13-11-17)27-20(23)15-28(26)19(21(24)25)14-9-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3,(H,24,25)
InChIKeyYEMQNRYKRNKADU-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.97
Rot. Bonds8

About 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid

2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid (PubChem CID 123104268) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
PubChem CID123104268
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
SMILESCC(C)(C)C1CCC(OC(=O)CS(=O)C(CCc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C22H32O5S/c1-22(2,3)17-10-12-18(13-11-17)27-20(23)15-28(26)19(21(24)25)14-9-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3,(H,24,25)
InChIKeyYEMQNRYKRNKADU-UHFFFAOYSA-N
XLogP3.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123119726
[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
4-phenyl-2-propan-2-ylsulfinylbutanoic acid
CID 123112541
2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
CID 123101724
(4-tert-butylcyclohexyl) 2-(2-fluorophenoxy)acetate
CID 2426701
cyclopropyl 2-phenylacetate
CID 135066962
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
CID 123123329
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2369687
4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 123118870
(4-methylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983525
(4-hydroxycyclohexyl) 3-phenylpropanoate
CID 132584936
1-(4-tert-butylcyclohexyl)-4-phenylbutan-1-ol
CID 65401121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
The IUPAC name of 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid (CID 123104268) is 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
The canonical SMILES for 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid is CC(C)(C)C1CCC(OC(=O)CS(=O)C(CCc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
The InChIKey is YEMQNRYKRNKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5S/c1-22(2,3)17-10-12-18(13-11-17)27-20(23)15-28(26)19(21(24)25)14-9-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid has a molecular weight of 408.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid is sourced from PubChem (CID 123104268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).