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

C9H15N3O4S — CID 62675545

IUPAC3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
SMILESCc1nc(S(=O)(=O)NCC(C)C(=O)O)cn1C
InChIInChI=1S/C9H15N3O4S/c1-6(9(13)14)4-10-17(15,16)8-5-12(3)7(2)11-8/h5-6,10H,4H2,1-3H3,(H,13,14)
InChIKeyHYXDYIMOOHLQIP-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.27
Rot. Bonds5

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

3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62675545) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62675545
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
SMILESCc1nc(S(=O)(=O)NCC(C)C(=O)O)cn1C
InChIInChI=1S/C9H15N3O4S/c1-6(9(13)14)4-10-17(15,16)8-5-12(3)7(2)11-8/h5-6,10H,4H2,1-3H3,(H,13,14)
InChIKeyHYXDYIMOOHLQIP-UHFFFAOYSA-N
XLogP-0.27
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.27
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]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid (CID 62675545) is 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid is Cc1nc(S(=O)(=O)NCC(C)C(=O)O)cn1C.
What is the InChIKey of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is HYXDYIMOOHLQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-6(9(13)14)4-10-17(15,16)8-5-12(3)7(2)11-8/h5-6,10H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid?
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 261.30 g/mol, XLogP of -0.27, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62675545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).