methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate

C14H19NO4S — CID 65475192

IUPACmethyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1ccc(C)c(C)c1)NC(C)=O
InChIInChI=1S/C14H19NO4S/c1-9-5-6-12(7-10(9)2)20(18)8-13(14(17)19-4)15-11(3)16/h5-7,13H,8H2,1-4H3,(H,15,16)
InChIKeyZTUYUAVFACJPLJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.09
Rot. Bonds5

About methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate

methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate (PubChem CID 65475192) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
PubChem CID65475192
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
SMILESCOC(=O)C(CS(=O)c1ccc(C)c(C)c1)NC(C)=O
InChIInChI=1S/C14H19NO4S/c1-9-5-6-12(7-10(9)2)20(18)8-13(14(17)19-4)15-11(3)16/h5-7,13H,8H2,1-4H3,(H,15,16)
InChIKeyZTUYUAVFACJPLJ-UHFFFAOYSA-N
XLogP1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(4-chlorophenyl)sulfinylpropanoate
CID 65474608
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
CID 61302341
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 65442211
methyl 2-acetamido-3-(2,6-dichlorophenyl)sulfinylpropanoate
CID 115477541
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
1-cyclopropyl-2-(3,4-dimethylphenyl)sulfinylethanamine
CID 64659864
2-(3,4-dimethylphenyl)sulfinyl-1-phenylethanamine
CID 64659861
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate (CID 65475192) is methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate is COC(=O)C(CS(=O)c1ccc(C)c(C)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate?
The InChIKey is ZTUYUAVFACJPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-5-6-12(7-10(9)2)20(18)8-13(14(17)19-4)15-11(3)16/h5-7,13H,8H2,1-4H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate?
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate has a molecular weight of 297.38 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate is sourced from PubChem (CID 65475192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).