2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid

C10H19NO5S — CID 106736029

IUPAC2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)CCC(C)(C(=O)O)C(=O)NC
InChIInChI=1S/C10H19NO5S/c1-4-6-17(15,16)7-5-10(2,9(13)14)8(12)11-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyAPEQIMNGOGKUBU-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.04
Rot. Bonds7

About 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid

2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid (PubChem CID 106736029) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid
PubChem CID106736029
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid
SMILESCCCS(=O)(=O)CCC(C)(C(=O)O)C(=O)NC
InChIInChI=1S/C10H19NO5S/c1-4-6-17(15,16)7-5-10(2,9(13)14)8(12)11-3/h4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyAPEQIMNGOGKUBU-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2,5-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 114900260
4-ethoxy-2-methyl-2-(methylcarbamoyl)butanoic acid
CID 114899987
2,4-dimethyl-2-(methylcarbamoyl)hexanoic acid
CID 114900056
2-methyl-2-(2-propylsulfonylethylsulfonyl)propanoic acid
CID 106725039
6-methoxy-2-methyl-2-(methylcarbamoyl)hexanoic acid
CID 114900096
2-(aminomethyl)-2-ethyl-4-propylsulfonylbutanoic acid
CID 106737054
1-propylsulfonylpropane
CID 11709
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
CID 106728557
2-(cyclopropylcarbamoyl)-2-methylpentanoic acid
CID 114900437
N-ethyl-2,2-dimethyl-4-propylsulfonylbutan-1-amine
CID 106729808
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-(2-amino-2-oxoethyl)-2-(methylcarbamoyl)pentanoic acid
CID 172718886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid?
The IUPAC name of 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid (CID 106736029) is 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid.
What is the SMILES notation for 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid?
The canonical SMILES for 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid is CCCS(=O)(=O)CCC(C)(C(=O)O)C(=O)NC.
What is the InChIKey of 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid?
The InChIKey is APEQIMNGOGKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-4-6-17(15,16)7-5-10(2,9(13)14)8(12)11-3/h4-7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid?
2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid has a molecular weight of 265.33 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylcarbamoyl)-4-propylsulfonylbutanoic acid is sourced from PubChem (CID 106736029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).