3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid

C9H17NO5S — CID 81063279

IUPAC3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(CNC(=O)CCS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H17NO5S/c1-7(5-9(12)13)6-10-8(11)3-4-16(2,14)15/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyCQKXCNPMWFNQHK-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.35
Rot. Bonds7

About 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid

3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 81063279) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
PubChem CID81063279
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(CNC(=O)CCS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H17NO5S/c1-7(5-9(12)13)6-10-8(11)3-4-16(2,14)15/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyCQKXCNPMWFNQHK-UHFFFAOYSA-N
XLogP-0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
N-(4-hydroxy-2-methylbutyl)-3-methylsulfonylpropanamide
CID 66107104
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
3-methyl-4-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 81072242
N-ethyl-3-methylsulfonylpropanamide
CID 60759343
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
3-methyl-4-(propan-2-ylsulfonylamino)butanoic acid
CID 81066190
3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
CID 81065023

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid (CID 81063279) is 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid is CC(CNC(=O)CCS(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is CQKXCNPMWFNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-7(5-9(12)13)6-10-8(11)3-4-16(2,14)15/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid?
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 81063279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).