methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate

C15H22FNO3S — CID 122210222

IUPACmethyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(F)C(NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H22FNO3S/c1-10-6-8-11(9-7-10)13(12(16)14(18)20-5)17-21(19)15(2,3)4/h6-9,12-13,17H,1-5H3
InChIKeyGMGMAGLOURSVDZ-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.60
Rot. Bonds5

About methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate

methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate (PubChem CID 122210222) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
PubChem CID122210222
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Namemethyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C(F)C(NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H22FNO3S/c1-10-6-8-11(9-7-10)13(12(16)14(18)20-5)17-21(19)15(2,3)4/h6-9,12-13,17H,1-5H3
InChIKeyGMGMAGLOURSVDZ-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-phenylpropanoate
CID 122210226
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl (2R,3S)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(3-fluorophenyl)propanoate
CID 151343922
methyl 4-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 71664952
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
CID 102289128
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
(2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluoro-5-methylphenyl)propanoic acid
CID 153496446
ethyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)-3-phenylpropanoate
CID 102507934
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate (CID 122210222) is methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate is COC(=O)C(F)C(NS(=O)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate?
The InChIKey is GMGMAGLOURSVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-10-6-8-11(9-7-10)13(12(16)14(18)20-5)17-21(19)15(2,3)4/h6-9,12-13,17H,1-5H3.
What are the key properties of methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate?
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate has a molecular weight of 315.41 g/mol, XLogP of 2.60, 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-(4-methylphenyl)propanoate is sourced from PubChem (CID 122210222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).