2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C22H35NO3S — CID 134526509

IUPAC2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NSCC2CCCCC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C22H35NO3S/c1-14-12-18(23-27-13-17-10-8-7-9-11-17)16(3)19(15(14)2)20(21(24)25)26-22(4,5)6/h12,17,20,23H,7-11,13H2,1-6H3,(H,24,25)
InChIKeyVIJCWQBOOLEFDI-UHFFFAOYSA-N
MW393.59 g/mol
LogP6.19
Rot. Bonds7

About 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134526509) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134526509
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NSCC2CCCCC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C22H35NO3S/c1-14-12-18(23-27-13-17-10-8-7-9-11-17)16(3)19(15(14)2)20(21(24)25)26-22(4,5)6/h12,17,20,23H,7-11,13H2,1-6H3,(H,24,25)
InChIKeyVIJCWQBOOLEFDI-UHFFFAOYSA-N
XLogP6.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(cyclohexylmethylsulfonylamino)-2,5-dimethyl-6-(4-methylsulfonylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380444
(2S)-2-[2-(cyclohexylmethylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648581
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526517
2-[2-(2-cyclohexylacetyl)-5,8-dimethyl-6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379508
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[7-(cycloheptylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177378693
(2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187899
2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
(2S)-2-[4-(4-chlorophenyl)-1-(cyclohexylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576409
2-[1-(cyclohexanecarbonyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134221802

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134526509) is 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NSCC2CCCCC2)c(C)c(C(OC(C)(C)C)C(=O)O)c1C.
What is the InChIKey of 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VIJCWQBOOLEFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-14-12-18(23-27-13-17-10-8-7-9-11-17)16(3)19(15(14)2)20(21(24)25)26-22(4,5)6/h12,17,20,23H,7-11,13H2,1-6H3,(H,24,25).
What are the key properties of 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 393.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylmethylsulfanylamino)-2,5,6-trimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134526509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).