3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid

C8H13N3O4S — CID 79091046

IUPAC3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)Nn1cccc1
InChIInChI=1S/C8H13N3O4S/c1-10(7-4-8(12)13)16(14,15)9-11-5-2-3-6-11/h2-3,5-6,9H,4,7H2,1H3,(H,12,13)
InChIKeyMHKVMHPBENRNLX-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.32
Rot. Bonds6

About 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid

3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid (PubChem CID 79091046) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid
PubChem CID79091046
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)Nn1cccc1
InChIInChI=1S/C8H13N3O4S/c1-10(7-4-8(12)13)16(14,15)9-11-5-2-3-6-11/h2-3,5-6,9H,4,7H2,1H3,(H,12,13)
InChIKeyMHKVMHPBENRNLX-UHFFFAOYSA-N
XLogP-0.32
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid (CID 79091046) is 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)Nn1cccc1.
What is the InChIKey of 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid?
The InChIKey is MHKVMHPBENRNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-10(7-4-8(12)13)16(14,15)9-11-5-2-3-6-11/h2-3,5-6,9H,4,7H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid?
3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrrol-1-ylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 79091046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).