[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C20H23NO4S — CID 11927263

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](C)=O)c(C)c1
InChIInChI=1S/C20H23NO4S/c1-12-10-13(2)18(14(3)11-12)21-19(22)15(4)25-20(23)16-8-6-7-9-17(16)26(5)24/h6-11,15H,1-5H3,(H,21,22)/t15-,26-/m1/s1
InChIKeyDXMOKWOTRGSMOI-PVPMGCCUSA-N
MW373.47 g/mol
LogP3.53
Rot. Bonds5

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927263) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927263
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](C)=O)c(C)c1
InChIInChI=1S/C20H23NO4S/c1-12-10-13(2)18(14(3)11-12)21-19(22)15(4)25-20(23)16-8-6-7-9-17(16)26(5)24/h6-11,15H,1-5H3,(H,21,22)/t15-,26-/m1/s1
InChIKeyDXMOKWOTRGSMOI-PVPMGCCUSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11935217
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938821
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938822
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8607141
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927219
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11927263) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](C)=O)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is DXMOKWOTRGSMOI-PVPMGCCUSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-12-10-13(2)18(14(3)11-12)21-19(22)15(4)25-20(23)16-8-6-7-9-17(16)26(5)24/h6-11,15H,1-5H3,(H,21,22)/t15-,26-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).