ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate

C14H21NO4S2 — CID 63237881

IUPACethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S2/c1-4-19-13(16)14(2,15)9-10-20-11-5-7-12(8-6-11)21(3,17)18/h5-8H,4,9-10,15H2,1-3H3
InChIKeyVQIVAXRGLFFHNH-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.85
Rot. Bonds7

About ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate

ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate (PubChem CID 63237881) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
PubChem CID63237881
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Nameethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO4S2/c1-4-19-13(16)14(2,15)9-10-20-11-5-7-12(8-6-11)21(3,17)18/h5-8H,4,9-10,15H2,1-3H3
InChIKeyVQIVAXRGLFFHNH-UHFFFAOYSA-N
XLogP1.85
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
CID 63237752
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
ethyl 2-amino-2-methyl-4-pyrimidin-4-ylsulfanylbutanoate
CID 63698194
ethyl 2-amino-2-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 62255094
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 62403592
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate (CID 63237881) is ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate is CCOC(=O)C(C)(N)CCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The InChIKey is VQIVAXRGLFFHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-4-19-13(16)14(2,15)9-10-20-11-5-7-12(8-6-11)21(3,17)18/h5-8H,4,9-10,15H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate has a molecular weight of 331.46 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate is sourced from PubChem (CID 63237881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).