2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid

C13H17NO5S2 — CID 107768391

IUPAC2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
SMILESCCS(=O)(=O)c1ccccc1SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-3-21(18,19)12-7-5-4-6-11(12)20-8-10(13(16)17)14-9(2)15/h4-7,10H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSJYYVDMEJFDPV-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.16
Rot. Bonds7

About 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid

2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid (PubChem CID 107768391) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
PubChem CID107768391
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
SMILESCCS(=O)(=O)c1ccccc1SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-3-21(18,19)12-7-5-4-6-11(12)20-8-10(13(16)17)14-9(2)15/h4-7,10H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHSJYYVDMEJFDPV-UHFFFAOYSA-N
XLogP1.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
CID 79146960
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 64583138
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-[4-(methylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 107768491
(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid (CID 107768391) is 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid is CCS(=O)(=O)c1ccccc1SCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid?
The InChIKey is HSJYYVDMEJFDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-3-21(18,19)12-7-5-4-6-11(12)20-8-10(13(16)17)14-9(2)15/h4-7,10H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid?
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107768391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).