2-(tert-butylsulfinylamino)-2-phenylbutanoic acid

C14H21NO3S — CID 118565605

IUPAC2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
SMILESCCC(NS(=O)C(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-5-14(12(16)17,11-9-7-6-8-10-11)15-19(18)13(2,3)4/h6-10,15H,5H2,1-4H3,(H,16,17)
InChIKeyJGFYUBYQEUIQDK-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.43
Rot. Bonds5

About 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid

2-(tert-butylsulfinylamino)-2-phenylbutanoic acid (PubChem CID 118565605) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
PubChem CID118565605
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
SMILESCCC(NS(=O)C(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-5-14(12(16)17,11-9-7-6-8-10-11)15-19(18)13(2,3)4/h6-10,15H,5H2,1-4H3,(H,16,17)
InChIKeyJGFYUBYQEUIQDK-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
N-[(3S)-2-oxo-3-phenylpentan-3-yl]acetamide
CID 102237864
(S)-N-[(1R)-1-diethylphosphoryl-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 135006095
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
2-(3-methylbutylamino)-2-phenylbutanoic acid
CID 114992700
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-methyl-N-[(2R)-3-methyl-2-phenylbutan-2-yl]propane-2-sulfinamide
CID 15370362
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate
CID 91219816
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid
CID 121284591
N-[(2R)-2-phenylbutan-2-yl]acetamide
CID 101079586

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid?
The IUPAC name of 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid (CID 118565605) is 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid?
The canonical SMILES for 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid is CCC(NS(=O)C(C)(C)C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid?
The InChIKey is JGFYUBYQEUIQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-5-14(12(16)17,11-9-7-6-8-10-11)15-19(18)13(2,3)4/h6-10,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid?
2-(tert-butylsulfinylamino)-2-phenylbutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfinylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 118565605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).