3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

C7H11N3O4S — CID 62374275

IUPAC3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCn1cnc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C7H11N3O4S/c1-10-4-6(8-5-10)15(13,14)9-3-2-7(11)12/h4-5,9H,2-3H2,1H3,(H,11,12)
InChIKeyXCNFUNUISXHLBE-UHFFFAOYSA-N
MW233.25 g/mol
LogP-0.83
Rot. Bonds5

About 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 62374275) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID62374275
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCn1cnc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C7H11N3O4S/c1-10-4-6(8-5-10)15(13,14)9-3-2-7(11)12/h4-5,9H,2-3H2,1H3,(H,11,12)
InChIKeyXCNFUNUISXHLBE-UHFFFAOYSA-N
XLogP-0.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (CID 62374275) is 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is Cn1cnc(S(=O)(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is XCNFUNUISXHLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-10-4-6(8-5-10)15(13,14)9-3-2-7(11)12/h4-5,9H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 233.25 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 62374275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).