(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid

C14H19F2NO3S — CID 121334914

IUPAC(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
SMILESCC(C)(C)[S@@](=O)N[C@](C)(c1ccccc1F)[C@H](F)C(=O)O
InChIInChI=1S/C14H19F2NO3S/c1-13(2,3)21(20)17-14(4,11(16)12(18)19)9-7-5-6-8-10(9)15/h5-8,11,17H,1-4H3,(H,18,19)/t11-,14-,21-/m1/s1
InChIKeyJKZVXUDVBSOWRY-HQHPYACNSA-N
MW319.37 g/mol
LogP2.52
Rot. Bonds5

About (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid

(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid (PubChem CID 121334914) has the molecular formula C14H19F2NO3S and a molecular weight of 319.37 g/mol. Its IUPAC name is (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
PubChem CID121334914
Molecular FormulaC14H19F2NO3S
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
SMILESCC(C)(C)[S@@](=O)N[C@](C)(c1ccccc1F)[C@H](F)C(=O)O
InChIInChI=1S/C14H19F2NO3S/c1-13(2,3)21(20)17-14(4,11(16)12(18)19)9-7-5-6-8-10(9)15/h5-8,11,17H,1-4H3,(H,18,19)/t11-,14-,21-/m1/s1
InChIKeyJKZVXUDVBSOWRY-HQHPYACNSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

(S)-N-[(2R,3S)-3-fluoro-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163877972
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747
(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
(R)-N-[(2R,3R)-2-(2-fluorophenyl)-3-methoxy-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90147603
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
(R)-2-methyl-N-[(2R,3R,4R)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)pentan-2-yl]propane-2-sulfinamide;(R)-2-methyl-N-[(2R,3R,4S)-5,5,5-trifluoro-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)pentan-2-yl]propane-2-sulfinamide
CID 158759683
(3S)-3-(tert-butylsulfinylamino)-4-fluoro-3-(2-fluorophenyl)butanoic acid
CID 126569884
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid?
The IUPAC name of (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid (CID 121334914) is (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid.
What is the SMILES notation for (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid?
The canonical SMILES for (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid is CC(C)(C)[S@@](=O)N[C@](C)(c1ccccc1F)[C@H](F)C(=O)O.
What is the InChIKey of (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid?
The InChIKey is JKZVXUDVBSOWRY-HQHPYACNSA-N. The full InChI is InChI=1S/C14H19F2NO3S/c1-13(2,3)21(20)17-14(4,11(16)12(18)19)9-7-5-6-8-10(9)15/h5-8,11,17H,1-4H3,(H,18,19)/t11-,14-,21-/m1/s1.
What are the key properties of (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid?
(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid has a molecular weight of 319.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid is sourced from PubChem (CID 121334914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).