3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid

C9H17NO5S — CID 115924085

IUPAC3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(CNC(=O)C(C)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(4-8(11)12)5-10-9(13)7(2)16(3,14)15/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyXBBMHGDTCUOECN-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.35
Rot. Bonds6

About 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid

3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 115924085) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
PubChem CID115924085
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(CNC(=O)C(C)S(C)(=O)=O)CC(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(4-8(11)12)5-10-9(13)7(2)16(3,14)15/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyXBBMHGDTCUOECN-UHFFFAOYSA-N
XLogP-0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
N-(4-amino-2-methylbutyl)-2-methylsulfonylpropanamide
CID 104522528
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
2-[(2-methylsulfonylpropanoylamino)methyl]pentanoic acid
CID 104517676
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
4-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120689729
3-methyl-4-[[methyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 81072394
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid (CID 115924085) is 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid is CC(CNC(=O)C(C)S(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is XBBMHGDTCUOECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(4-8(11)12)5-10-9(13)7(2)16(3,14)15/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid?
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 115924085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).