methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate

C12H22F3NO3S — CID 139193294

IUPACmethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate
SMILESCC[C@H](C(=O)OC)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-7-8(9(17)19-6)11(5,12(13,14)15)16-20(18)10(2,3)4/h8,16H,7H2,1-6H3/t8-,11-,20+/m1/s1
InChIKeyQFOFJNYDYIFNQD-RCCUYDQUSA-N
MW317.37 g/mol
LogP2.56
Rot. Bonds5

About methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate

methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 139193294) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate
PubChem CID139193294
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Namemethyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate
SMILESCC[C@H](C(=O)OC)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-7-8(9(17)19-6)11(5,12(13,14)15)16-20(18)10(2,3)4/h8,16H,7H2,1-6H3/t8-,11-,20+/m1/s1
InChIKeyQFOFJNYDYIFNQD-RCCUYDQUSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate with MolForge

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Related Compounds

(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193295
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193296
methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 164680138
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl 2-ethyl-4-(2-fluorophenyl)-3-hydroxy-3-methylbutanoate
CID 114834429
methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate
CID 87760260
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 3-cyclopropyl-2-ethyl-3-hydroxybutanoate
CID 62394744

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate (CID 139193294) is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate is CC[C@H](C(=O)OC)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is QFOFJNYDYIFNQD-RCCUYDQUSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-7-8(9(17)19-6)11(5,12(13,14)15)16-20(18)10(2,3)4/h8,16H,7H2,1-6H3/t8-,11-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate?
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 317.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 139193294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).