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

C8H12N2O4S — CID 12037818

IUPAC3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C8H12N2O4S/c1-10(5-3-8(11)12)15(13,14)7-2-4-9-6-7/h2,4,6,9H,3,5H2,1H3,(H,11,12)
InChIKeyRUYSBUISIKWZLX-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.11
Rot. Bonds5

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

3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid (PubChem CID 12037818) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
PubChem CID12037818
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C8H12N2O4S/c1-10(5-3-8(11)12)15(13,14)7-2-4-9-6-7/h2,4,6,9H,3,5H2,1H3,(H,11,12)
InChIKeyRUYSBUISIKWZLX-UHFFFAOYSA-N
XLogP0.11
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
CID 60830003
2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
CID 60828806
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 62626598
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[methyl-(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 43294368
2-[(2-amino-2-oxoethyl)-(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
CID 107435842
4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
3-[(6-cyano-3-pyridinyl)sulfonyl-methylamino]propanoic acid
CID 115776606
4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 43090805
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid (CID 12037818) is 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
The InChIKey is RUYSBUISIKWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-10(5-3-8(11)12)15(13,14)7-2-4-9-6-7/h2,4,6,9H,3,5H2,1H3,(H,11,12).
What are the key properties of 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid has a molecular weight of 232.26 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 12037818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).