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

C14H19NO5S — CID 65442838

IUPACmethyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(CS(=O)(=O)c1ccc(C)cc1C)NC(C)=O
InChIInChI=1S/C14H19NO5S/c1-9-5-6-13(10(2)7-9)21(18,19)8-12(14(17)20-4)15-11(3)16/h5-7,12H,8H2,1-4H3,(H,15,16)
InChIKeyGTBPGFFMGWZTLB-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.75
Rot. Bonds5

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

methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate (PubChem CID 65442838) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate
PubChem CID65442838
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(CS(=O)(=O)c1ccc(C)cc1C)NC(C)=O
InChIInChI=1S/C14H19NO5S/c1-9-5-6-13(10(2)7-9)21(18,19)8-12(14(17)20-4)15-11(3)16/h5-7,12H,8H2,1-4H3,(H,15,16)
InChIKeyGTBPGFFMGWZTLB-UHFFFAOYSA-N
XLogP0.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2,4-dimethylphenyl)sulfonylpropan-2-ol
CID 124624181
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
methyl (2R)-2-acetamido-3-sulfamoylpropanoate
CID 21117273
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(4-methyl-2-oxo-1-pyridinyl)propanoate
CID 65441441
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 65442211
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 31391784
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate (CID 65442838) is methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate is COC(=O)C(CS(=O)(=O)c1ccc(C)cc1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate?
The InChIKey is GTBPGFFMGWZTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-5-6-13(10(2)7-9)21(18,19)8-12(14(17)20-4)15-11(3)16/h5-7,12H,8H2,1-4H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate?
methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate has a molecular weight of 313.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2,4-dimethylphenyl)sulfonylpropanoate is sourced from PubChem (CID 65442838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).