2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid

C9H13N3O5S — CID 16779987

IUPAC2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cc(S(N)(=O)=O)cn1C)C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-5(9(14)15)11-8(13)7-3-6(4-12(7)2)18(10,16)17/h3-5H,1-2H3,(H,11,13)(H,14,15)(H2,10,16,17)
InChIKeyOEQREJHLJJZMKT-UHFFFAOYSA-N
MW275.29 g/mol
LogP-1.12
Rot. Bonds4

About 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid

2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 16779987) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid
PubChem CID16779987
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cc(S(N)(=O)=O)cn1C)C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-5(9(14)15)11-8(13)7-3-6(4-12(7)2)18(10,16)17/h3-5H,1-2H3,(H,11,13)(H,14,15)(H2,10,16,17)
InChIKeyOEQREJHLJJZMKT-UHFFFAOYSA-N
XLogP-1.12
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127
(2S)-4-amino-2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 63713897
N-(1-methoxypropan-2-yl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 60718274
1-methyl-4-sulfamoyl-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]pyrrole-2-carboxamide
CID 166370858
N-(1-methoxy-3-methylbutan-2-yl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 65381407
N-[(2R)-2-hydroxypropyl]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 83032455
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104965020
1-methyl-N-[1-(oxolan-3-yl)ethyl]-4-sulfamoylpyrrole-2-carboxamide
CID 115664874
3-methoxy-4-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 103153124
N-(2,2-dimethylpropyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 61381311

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid (CID 16779987) is 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid is CC(NC(=O)c1cc(S(N)(=O)=O)cn1C)C(=O)O.
What is the InChIKey of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is OEQREJHLJJZMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-5(9(14)15)11-8(13)7-3-6(4-12(7)2)18(10,16)17/h3-5H,1-2H3,(H,11,13)(H,14,15)(H2,10,16,17).
What are the key properties of 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid?
2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 275.29 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 16779987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).