ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate

C18H25F4NO4S — CID 70815424

IUPACethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
SMILESCCOC(=O)[C@@H](OCC(F)(F)F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H25F4NO4S/c1-6-26-15(24)14(27-11-18(20,21)22)17(5,23-28(25)16(2,3)4)12-9-7-8-10-13(12)19/h7-10,14,23H,6,11H2,1-5H3/t14-,17-,28-/m1/s1
InChIKeyLCVYKJMSCWUZRG-UDUGOUHASA-N
MW427.46 g/mol
LogP3.60
Rot. Bonds8

About ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate

ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate (PubChem CID 70815424) has the molecular formula C18H25F4NO4S and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
PubChem CID70815424
Molecular FormulaC18H25F4NO4S
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Nameethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
SMILESCCOC(=O)[C@@H](OCC(F)(F)F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H25F4NO4S/c1-6-26-15(24)14(27-11-18(20,21)22)17(5,23-28(25)16(2,3)4)12-9-7-8-10-13(12)19/h7-10,14,23H,6,11H2,1-5H3/t14-,17-,28-/m1/s1
InChIKeyLCVYKJMSCWUZRG-UDUGOUHASA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
ethyl (2R,3R)-4-[(S)-tert-butylsulfinyl]-3-(2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethoxy)butanoate
CID 160807883
(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
ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
(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
N-[(2S)-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 126733747
(R)-N-[(2R,3R)-2-(2-fluorophenyl)-3-methoxy-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90147603
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
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-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate?
The IUPAC name of ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate (CID 70815424) is ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate?
The canonical SMILES for ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate is CCOC(=O)[C@@H](OCC(F)(F)F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate?
The InChIKey is LCVYKJMSCWUZRG-UDUGOUHASA-N. The full InChI is InChI=1S/C18H25F4NO4S/c1-6-26-15(24)14(27-11-18(20,21)22)17(5,23-28(25)16(2,3)4)12-9-7-8-10-13(12)19/h7-10,14,23H,6,11H2,1-5H3/t14-,17-,28-/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate?
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate has a molecular weight of 427.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate is sourced from PubChem (CID 70815424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).