3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid

C8H15NO5S — CID 81064138

IUPAC3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
SMILESCC(CNC(=O)CS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C8H15NO5S/c1-6(3-8(11)12)4-9-7(10)5-15(2,13)14/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQNMLRHRASCRBBE-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.74
Rot. Bonds6

About 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid

3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid (PubChem CID 81064138) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
PubChem CID81064138
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
SMILESCC(CNC(=O)CS(C)(=O)=O)CC(=O)O
InChIInChI=1S/C8H15NO5S/c1-6(3-8(11)12)4-9-7(10)5-15(2,13)14/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQNMLRHRASCRBBE-UHFFFAOYSA-N
XLogP-0.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 103153072
N-(4-amino-2-methylbutyl)-2-methylsulfonylacetamide
CID 66092063
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
3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
4-[3-(ethylamino)butanoylamino]-3-methylbutanoic acid
CID 81073006
N-(2-amino-4-methylpentyl)-2-methylsulfonylacetamide
CID 107158792
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid (CID 81064138) is 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid is CC(CNC(=O)CS(C)(=O)=O)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
The InChIKey is QNMLRHRASCRBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-6(3-8(11)12)4-9-7(10)5-15(2,13)14/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid?
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid has a molecular weight of 237.28 g/mol, XLogP of -0.74, 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-methylsulfonylacetyl)amino]butanoic acid is sourced from PubChem (CID 81064138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).