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

C8H13N3O4S — CID 62675882

IUPAC2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCC(CNS(=O)(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-6(8(12)13)3-10-16(14,15)7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3,(H,12,13)
InChIKeyHFWPJOXBVQIWGD-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.58
Rot. Bonds5

About 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid

2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 62675882) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
PubChem CID62675882
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
SMILESCC(CNS(=O)(=O)c1cn(C)cn1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-6(8(12)13)3-10-16(14,15)7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3,(H,12,13)
InChIKeyHFWPJOXBVQIWGD-UHFFFAOYSA-N
XLogP-0.58
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 ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid (CID 62675882) is 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is CC(CNS(=O)(=O)c1cn(C)cn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is HFWPJOXBVQIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-6(8(12)13)3-10-16(14,15)7-4-11(2)5-9-7/h4-6,10H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid?
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 62675882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).