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

C10H16N2O4S — CID 114527980

IUPAC2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
SMILESCC(CS(=O)(=O)CCc1nccn1C)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-8(10(13)14)7-17(15,16)6-3-9-11-4-5-12(9)2/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyRGAUMURCQJWCEL-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.10
Rot. Bonds6

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

2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid (PubChem CID 114527980) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
PubChem CID114527980
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid
SMILESCC(CS(=O)(=O)CCc1nccn1C)C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-8(10(13)14)7-17(15,16)6-3-9-11-4-5-12(9)2/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyRGAUMURCQJWCEL-UHFFFAOYSA-N
XLogP0.10
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-5-(1-methylimidazol-2-yl)pentanoic acid
CID 114532954
2-[(1-methylimidazol-2-yl)methylsulfamoyl]propanoic acid
CID 63293623
2-(1-methylimidazol-2-yl)ethanol;sulfuric acid
CID 90239240
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
2-[(1-methylimidazol-2-yl)methyl-propan-2-ylamino]acetic acid
CID 60840145
2-[4-[2-(1-methylimidazol-2-yl)ethylsulfonyl]phenyl]acetic acid
CID 114527979
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
2-methyl-4-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 114528615
3-[ethyl-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854114
2-methoxycarbonyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114533149
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid (CID 114527980) is 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid is CC(CS(=O)(=O)CCc1nccn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid?
The InChIKey is RGAUMURCQJWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-8(10(13)14)7-17(15,16)6-3-9-11-4-5-12(9)2/h4-5,8H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid?
2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(1-methylimidazol-2-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 114527980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).