3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid

C8H17NO4S2 — CID 63964847

IUPAC3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
SMILESCSCC(C)CNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H17NO4S2/c1-7(6-14-2)5-9-15(12,13)4-3-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyUJVBBERWJLLKLQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.38
Rot. Bonds8

About 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid

3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid (PubChem CID 63964847) has the molecular formula C8H17NO4S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
PubChem CID63964847
Molecular FormulaC8H17NO4S2
Molecular Weight255.36 g/mol
Exact Mass255.06
IUPAC Name3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
SMILESCSCC(C)CNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H17NO4S2/c1-7(6-14-2)5-9-15(12,13)4-3-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyUJVBBERWJLLKLQ-UHFFFAOYSA-N
XLogP0.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxypropylsulfamoyl)propanoic acid
CID 43499066
3-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]propanoic acid
CID 102903683
3-[(2-methyl-3-pyrrolidin-1-ylpropyl)sulfamoyl]propanoic acid
CID 62989593
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
CID 63980810
5-(butylsulfonylamino)-4-methylpentanoic acid
CID 82016892
5-(2-methoxyethylsulfonylamino)-4-methylpentanoic acid
CID 82684266
4-[(2-methyl-3-methylsulfanylpropyl)amino]butanoic acid
CID 63966932
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-methylbutanoic acid
CID 81065562
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 106244687
3-[[3-methyl-2-(4-methylpiperazin-1-yl)butyl]sulfamoyl]propanoic acid
CID 61240639
4-[(2-methyl-3-pyrrolidin-1-ylpropyl)sulfamoyl]butanoic acid
CID 62991707
4-[(2-amino-3-hydroxybutyl)sulfamoyl]butanoic acid
CID 64541919

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid (CID 63964847) is 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid is CSCC(C)CNS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
The InChIKey is UJVBBERWJLLKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S2/c1-7(6-14-2)5-9-15(12,13)4-3-8(10)11/h7,9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid has a molecular weight of 255.36 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 63964847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).