4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid

C9H18N2O5S — CID 54935276

IUPAC4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-11(6-3-4-8(12)13)9(14)10-5-7-17(2,15)16/h3-7H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyQJIVOVXJBISIEJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.46
Rot. Bonds7

About 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid

4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid (PubChem CID 54935276) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid
PubChem CID54935276
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-11(6-3-4-8(12)13)9(14)10-5-7-17(2,15)16/h3-7H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyQJIVOVXJBISIEJ-UHFFFAOYSA-N
XLogP-0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid (CID 54935276) is 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid?
The InChIKey is QJIVOVXJBISIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-11(6-3-4-8(12)13)9(14)10-5-7-17(2,15)16/h3-7H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid?
4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylsulfonylethylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 54935276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).