ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate

C17H25F2NO3S — CID 70815680

IUPACethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@@](C)(F)[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H25F2NO3S/c1-7-23-14(21)16(5,19)17(6,20-24(22)15(2,3)4)12-10-8-9-11-13(12)18/h8-11,20H,7H2,1-6H3/t16-,17-,24?/m1/s1
InChIKeyAGADLYDBKASQPI-OGOSSBIRSA-N
MW361.45 g/mol
LogP3.38
Rot. Bonds6

About ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate

ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate (PubChem CID 70815680) has the molecular formula C17H25F2NO3S and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
PubChem CID70815680
Molecular FormulaC17H25F2NO3S
Molecular Weight361.45 g/mol
Exact Mass361.15
IUPAC Nameethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@@](C)(F)[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H25F2NO3S/c1-7-23-14(21)16(5,19)17(6,20-24(22)15(2,3)4)12-10-8-9-11-13(12)18/h8-11,20H,7H2,1-6H3/t16-,17-,24?/m1/s1
InChIKeyAGADLYDBKASQPI-OGOSSBIRSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3R)-4-[(S)-tert-butylsulfinyl]-2-fluoro-3-(2-fluorophenyl)-2,3-dimethylbutanoate
CID 161434972
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]methyl]-2,2-difluoro-3-(2-fluorophenyl)pentanoate
CID 147482868
ethyl (3R)-3-(tert-butylsulfinylamino)-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)butanoate
CID 58304253
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
(R)-N-[(2R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815832
N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 70815826
(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
CID 121334914
ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 71560373

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate (CID 70815680) is ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate is CCOC(=O)[C@@](C)(F)[C@](C)(NS(=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate?
The InChIKey is AGADLYDBKASQPI-OGOSSBIRSA-N. The full InChI is InChI=1S/C17H25F2NO3S/c1-7-23-14(21)16(5,19)17(6,20-24(22)15(2,3)4)12-10-8-9-11-13(12)18/h8-11,20H,7H2,1-6H3/t16-,17-,24?/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate?
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate has a molecular weight of 361.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 70815680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).