4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid

C9H13N3O6S — CID 43211268

IUPAC4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-19(17,18)3-2-5(8(14)15)11-7(13)6-4-10-9(16)12-6/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)
InChIKeyUTVOAWHOTSXGLL-UHFFFAOYSA-N
MW291.29 g/mol
LogP-1.68
Rot. Bonds6

About 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid

4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (PubChem CID 43211268) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
PubChem CID43211268
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-19(17,18)3-2-5(8(14)15)11-7(13)6-4-10-9(16)12-6/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)
InChIKeyUTVOAWHOTSXGLL-UHFFFAOYSA-N
XLogP-1.68
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid (CID 43211268) is 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)c1c[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
The InChIKey is UTVOAWHOTSXGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-19(17,18)3-2-5(8(14)15)11-7(13)6-4-10-9(16)12-6/h4-5H,2-3H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16).
What are the key properties of 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid?
4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid has a molecular weight of 291.29 g/mol, XLogP of -1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43211268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).