methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate

C14H20FNO3S — CID 122210226

IUPACmethyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)C(NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20FNO3S/c1-14(2,3)20(18)16-12(11(15)13(17)19-4)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3
InChIKeyZFTKRQYXTXJWEP-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.29
Rot. Bonds5

About methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate

methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate (PubChem CID 122210226) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
PubChem CID122210226
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)C(NS(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H20FNO3S/c1-14(2,3)20(18)16-12(11(15)13(17)19-4)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3
InChIKeyZFTKRQYXTXJWEP-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
CID 122210222
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
CID 151343922
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
(R)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348533
(S)-2-methyl-N-[(1S,2S)-1-phenyl-2-phenylmethoxypropyl]propane-2-sulfinamide
CID 11348534
(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098
(R)-N-[(1R)-1-fluoro-1-phenylbut-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 67270473
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614
ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate?
The IUPAC name of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate (CID 122210226) is methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate?
The canonical SMILES for methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate is COC(=O)C(F)C(NS(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate?
The InChIKey is ZFTKRQYXTXJWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-14(2,3)20(18)16-12(11(15)13(17)19-4)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3.
What are the key properties of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate?
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate has a molecular weight of 301.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 122210226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).