propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate

C17H24FNO4S — CID 102488268

IUPACpropan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(C)OC(=O)[C@@H](CC(=O)c1ccc(F)cc1)NS(=O)C(C)(C)C
InChIInChI=1S/C17H24FNO4S/c1-11(2)23-16(21)14(19-24(22)17(3,4)5)10-15(20)12-6-8-13(18)9-7-12/h6-9,11,14,19H,10H2,1-5H3/t14-,24?/m1/s1
InChIKeyLRAQAMPUFGRMBH-GMBBYQRISA-N
MW357.45 g/mol
LogP2.77
Rot. Bonds7

About propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate

propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 102488268) has the molecular formula C17H24FNO4S and a molecular weight of 357.45 g/mol. Its IUPAC name is propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID102488268
Molecular FormulaC17H24FNO4S
Molecular Weight357.45 g/mol
Exact Mass357.14
IUPAC Namepropan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(C)OC(=O)[C@@H](CC(=O)c1ccc(F)cc1)NS(=O)C(C)(C)C
InChIInChI=1S/C17H24FNO4S/c1-11(2)23-16(21)14(19-24(22)17(3,4)5)10-15(20)12-6-8-13(18)9-7-12/h6-9,11,14,19H,10H2,1-5H3/t14-,24?/m1/s1
InChIKeyLRAQAMPUFGRMBH-GMBBYQRISA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11702553
ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
CID 134936455
ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
CID 134936456
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate
CID 139040275
(1-Ethoxy-1,4-dioxo-4-phenylbutan-2-yl)azanium chloride
CID 166446378
Methyl 2-[(4-acetylphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 4992709
[4-(4-fluorophenyl)-4-oxobutyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397933
[4-(4-Fluorophenyl)-4-oxobutyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954247
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
CID 8667016

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate (CID 102488268) is propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate is CC(C)OC(=O)[C@@H](CC(=O)c1ccc(F)cc1)NS(=O)C(C)(C)C.
What is the InChIKey of propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is LRAQAMPUFGRMBH-GMBBYQRISA-N. The full InChI is InChI=1S/C17H24FNO4S/c1-11(2)23-16(21)14(19-24(22)17(3,4)5)10-15(20)12-6-8-13(18)9-7-12/h6-9,11,14,19H,10H2,1-5H3/t14-,24?/m1/s1.
What are the key properties of propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate?
propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 357.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-(tert-butylsulfinylamino)-4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 102488268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).