(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid

C14H19F2NO3S — CID 126569884

IUPAC(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
SMILESCC(C)(C)S(=O)N[C@@](CF)(CC(=O)O)c1ccccc1F
InChIInChI=1S/C14H19F2NO3S/c1-13(2,3)21(20)17-14(9-15,8-12(18)19)10-6-4-5-7-11(10)16/h4-7,17H,8-9H2,1-3H3,(H,18,19)/t14-,21?/m1/s1
InChIKeyUIBQOMGYMVNJTG-CKAQCJTGSA-N
MW319.37 g/mol
LogP2.52
Rot. Bonds6

About (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid

(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid (PubChem CID 126569884) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
PubChem CID126569884
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
SMILESCC(C)(C)S(=O)N[C@@](CF)(CC(=O)O)c1ccccc1F
InChIInChI=1S/C14H19F2NO3S/c1-13(2,3)21(20)17-14(9-15,8-12(18)19)10-6-4-5-7-11(10)16/h4-7,17H,8-9H2,1-3H3,(H,18,19)/t14-,21?/m1/s1
InChIKeyUIBQOMGYMVNJTG-CKAQCJTGSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
CID 121334914
(R)-N-[(4E)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 86732220
(R)-N-[(4Z)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372751
(R)-N-[(2S)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 123571737
N-[(2R,4Z)-2-(2,3-difluorophenyl)-4-(dimethylhydrazinylidene)-1,5,5,5-tetrafluoropentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90372747
(R)-N-[(2S)-2-(2,3-difluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 118866341
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
2-methyl-N-[1,3,3-trifluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 121334358
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
(R)-N-[(2S)-2-(2-fluorophenyl)pent-4-en-2-yl]-2-methylpropane-2-sulfinamide
CID 118399552

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid?
The IUPAC name of (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid (CID 126569884) is (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid?
The canonical SMILES for (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid is CC(C)(C)S(=O)N[C@@](CF)(CC(=O)O)c1ccccc1F.
What is the InChIKey of (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid?
The InChIKey is UIBQOMGYMVNJTG-CKAQCJTGSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-13(2,3)21(20)17-14(9-15,8-12(18)19)10-6-4-5-7-11(10)16/h4-7,17H,8-9H2,1-3H3,(H,18,19)/t14-,21?/m1/s1.
What are the key properties of (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid?
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid has a molecular weight of 319.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid is sourced from PubChem (CID 126569884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).