2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid

C8H13N3O4S — CID 63293623

IUPAC2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1nccn1C
InChIInChI=1S/C8H13N3O4S/c1-6(8(12)13)16(14,15)10-5-7-9-3-4-11(7)2/h3-4,6,10H,5H2,1-2H3,(H,12,13)
InChIKeyNEMONHRKRUAHJB-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.69
Rot. Bonds5

About 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid

2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid (PubChem CID 63293623) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid
PubChem CID63293623
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1nccn1C
InChIInChI=1S/C8H13N3O4S/c1-6(8(12)13)16(14,15)10-5-7-9-3-4-11(7)2/h3-4,6,10H,5H2,1-2H3,(H,12,13)
InChIKeyNEMONHRKRUAHJB-UHFFFAOYSA-N
XLogP-0.69
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 115610745
(2R)-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 130637454
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166253435
2-amino-N-[(1-methylimidazol-2-yl)methyl]ethanesulfonamide
CID 63293807
2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61457890
6-[(1-methylimidazol-2-yl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 63874522
(2R)-2-amino-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79013544
3-amino-2-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 63293672

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid (CID 63293623) is 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCc1nccn1C.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid?
The InChIKey is NEMONHRKRUAHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-6(8(12)13)16(14,15)10-5-7-9-3-4-11(7)2/h3-4,6,10H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid?
2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 63293623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).