3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid

C12H18N2O6S — CID 119348380

IUPAC3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)NC(C(=O)O)C(C)C)c(C)o1
InChIInChI=1S/C12H18N2O6S/c1-6(2)10(12(16)17)14-11(15)8-5-9(20-7(8)3)21(18,19)13-4/h5-6,10,13H,1-4H3,(H,14,15)(H,16,17)
InChIKeyPZMXEUYWHIXQEM-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.34
Rot. Bonds6

About 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid

3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid (PubChem CID 119348380) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid
PubChem CID119348380
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)NC(C(=O)O)C(C)C)c(C)o1
InChIInChI=1S/C12H18N2O6S/c1-6(2)10(12(16)17)14-11(15)8-5-9(20-7(8)3)21(18,19)13-4/h5-6,10,13H,1-4H3,(H,14,15)(H,16,17)
InChIKeyPZMXEUYWHIXQEM-UHFFFAOYSA-N
XLogP0.34
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid (CID 119348380) is 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid is CNS(=O)(=O)c1cc(C(=O)NC(C(=O)O)C(C)C)c(C)o1.
What is the InChIKey of 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid?
The InChIKey is PZMXEUYWHIXQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-6(2)10(12(16)17)14-11(15)8-5-9(20-7(8)3)21(18,19)13-4/h5-6,10,13H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid?
3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid has a molecular weight of 318.35 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-methyl-5-(methylsulfamoyl)furan-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119348380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).