3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid

C8H13N3O4S — CID 47002352

IUPAC3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCc1nc(S(=O)(=O)NCCC(=O)O)cn1C
InChIInChI=1S/C8H13N3O4S/c1-6-10-7(5-11(6)2)16(14,15)9-4-3-8(12)13/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyOQKWFFHPGWAWHW-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.52
Rot. Bonds5

About 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid

3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 47002352) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID47002352
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCc1nc(S(=O)(=O)NCCC(=O)O)cn1C
InChIInChI=1S/C8H13N3O4S/c1-6-10-7(5-11(6)2)16(14,15)9-4-3-8(12)13/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyOQKWFFHPGWAWHW-UHFFFAOYSA-N
XLogP-0.52
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 ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid (CID 47002352) is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid is Cc1nc(S(=O)(=O)NCCC(=O)O)cn1C.
What is the InChIKey of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is OQKWFFHPGWAWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-6-10-7(5-11(6)2)16(14,15)9-4-3-8(12)13/h5,9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid?
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 47002352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).