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

C9H15N3O4S — CID 62374283

IUPAC3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C9H15N3O4S/c1-3-12(5-4-9(13)14)17(15,16)8-6-11(2)7-10-8/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyZETJBFIRFAXACT-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.09
Rot. Bonds6

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

3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 62374283) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID62374283
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C9H15N3O4S/c1-3-12(5-4-9(13)14)17(15,16)8-6-11(2)7-10-8/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyZETJBFIRFAXACT-UHFFFAOYSA-N
XLogP-0.09
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (CID 62374283) is 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is ZETJBFIRFAXACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-3-12(5-4-9(13)14)17(15,16)8-6-11(2)7-10-8/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 261.30 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 62374283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).