2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid

C12H16N2O5S2 — CID 107768491

IUPAC2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
SMILESCNS(=O)(=O)c1ccc(SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O5S2/c1-8(15)14-11(12(16)17)7-20-9-3-5-10(6-4-9)21(18,19)13-2/h3-6,11,13H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZDCJPUQUEBENFU-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.28
Rot. Bonds7

About 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid

2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid (PubChem CID 107768491) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
PubChem CID107768491
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
SMILESCNS(=O)(=O)c1ccc(SCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H16N2O5S2/c1-8(15)14-11(12(16)17)7-20-9-3-5-10(6-4-9)21(18,19)13-2/h3-6,11,13H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZDCJPUQUEBENFU-UHFFFAOYSA-N
XLogP0.28
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 64914348
(2S)-2-acetamido-3-(4-methylphenyl)sulfonylsulfanylpropanoic acid
CID 97035135
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
CID 107768391
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid (CID 107768491) is 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid is CNS(=O)(=O)c1ccc(SCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid?
The InChIKey is ZDCJPUQUEBENFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-8(15)14-11(12(16)17)7-20-9-3-5-10(6-4-9)21(18,19)13-2/h3-6,11,13H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid?
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid has a molecular weight of 332.40 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 107768491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).