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

C8H12N2O4S — CID 62626598

IUPAC2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C8H12N2O4S/c1-6(8(11)12)10(2)15(13,14)7-3-4-9-5-7/h3-6,9H,1-2H3,(H,11,12)
InChIKeyXBWLSFOZNXPYSC-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.11
Rot. Bonds4

About 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid

2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid (PubChem CID 62626598) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
PubChem CID62626598
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C8H12N2O4S/c1-6(8(11)12)10(2)15(13,14)7-3-4-9-5-7/h3-6,9H,1-2H3,(H,11,12)
InChIKeyXBWLSFOZNXPYSC-UHFFFAOYSA-N
XLogP0.11
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
CID 60828806
2-[methyl-(3-methylphenyl)sulfonylamino]propanoic acid
CID 62627691
3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 12037818
(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588339
3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
CID 43294291
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonyl-methylamino]propanoic acid
CID 62627859
2-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 62637176
2-[methyl-[(3-methyl-2-oxo-1,3-dihydroindol-5-yl)sulfonyl]amino]propanoic acid
CID 62626247
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 135241801
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 107326361

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid (CID 62626598) is 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
The InChIKey is XBWLSFOZNXPYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-6(8(11)12)10(2)15(13,14)7-3-4-9-5-7/h3-6,9H,1-2H3,(H,11,12).
What are the key properties of 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid?
2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid has a molecular weight of 232.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 62626598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).