ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate

C17H24F3NO4S — CID 71560373

IUPACethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
SMILESCCOC(=O)C[C@](N[S@@](=O)C(C)(C)C)(c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C17H24F3NO4S/c1-6-25-14(22)11-16(17(18,19)20,21-26(23)15(2,3)4)12-9-7-8-10-13(12)24-5/h7-10,21H,6,11H2,1-5H3/t16-,26-/m0/s1
InChIKeyLCZFYZBUEROZFH-QMTYFTJSSA-N
MW395.44 g/mol
LogP3.46
Rot. Bonds7

About ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate

ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate (PubChem CID 71560373) has the molecular formula C17H24F3NO4S and a molecular weight of 395.44 g/mol. Its IUPAC name is ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
PubChem CID71560373
Molecular FormulaC17H24F3NO4S
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Nameethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
SMILESCCOC(=O)C[C@](N[S@@](=O)C(C)(C)C)(c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C17H24F3NO4S/c1-6-25-14(22)11-16(17(18,19)20,21-26(23)15(2,3)4)12-9-7-8-10-13(12)24-5/h7-10,21H,6,11H2,1-5H3/t16-,26-/m0/s1
InChIKeyLCZFYZBUEROZFH-QMTYFTJSSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-3-(tert-butylsulfinylamino)-2-fluoro-3-(2-fluorophenyl)-2-methylbutanoate
CID 70815680
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752
triethyl (2-methoxyphenyl)methanetricarboxylate
CID 15732418
2-methyl-N-[(2S)-1,1,1-trifluoro-2,4-bis(4-methoxyphenyl)-4-oxobutan-2-yl]propane-2-sulfinamide
CID 102597881
ethyl 2-[2-(2-methoxyphenyl)propan-2-yl]-2-methylpentanoate
CID 141377256
ethyl 2-fluoro-2-(3-methoxy-2-methylphenyl)propanoate
CID 171559871
ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 177219164
ethyl 2-(2-methoxyphenyl)-2-(propan-2-ylamino)propanoate
CID 54918153
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
ethyl 4-(2-methoxyphenyl)-3-methyl-3-(methylamino)butanoate
CID 65237014
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
CID 55071398

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
The IUPAC name of ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate (CID 71560373) is ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
The canonical SMILES for ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate is CCOC(=O)C[C@](N[S@@](=O)C(C)(C)C)(c1ccccc1OC)C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
The InChIKey is LCZFYZBUEROZFH-QMTYFTJSSA-N. The full InChI is InChI=1S/C17H24F3NO4S/c1-6-25-14(22)11-16(17(18,19)20,21-26(23)15(2,3)4)12-9-7-8-10-13(12)24-5/h7-10,21H,6,11H2,1-5H3/t16-,26-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate?
ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate has a molecular weight of 395.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 71560373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).