3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid

C9H19N3O5S — CID 106340724

IUPAC3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
SMILESCNS(=O)(=O)CCNC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C9H19N3O5S/c1-7(5-8(13)14)6-12-9(15)11-3-4-18(16,17)10-2/h7,10H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyJFMVPNVIKFFGDU-UHFFFAOYSA-N
MW281.33 g/mol
LogP-1.05
Rot. Bonds8

About 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid

3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid (PubChem CID 106340724) has the molecular formula C9H19N3O5S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
PubChem CID106340724
Molecular FormulaC9H19N3O5S
Molecular Weight281.33 g/mol
Exact Mass281.10
IUPAC Name3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
SMILESCNS(=O)(=O)CCNC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C9H19N3O5S/c1-7(5-8(13)14)6-12-9(15)11-3-4-18(16,17)10-2/h7,10H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyJFMVPNVIKFFGDU-UHFFFAOYSA-N
XLogP-1.05
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
CID 106340770
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 81072308
4-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 81063631
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679
(2R)-3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340640
3-methyl-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 81064138
3-methyl-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 115924085
3-methyl-4-(propanoylamino)butanoic acid
CID 81063139
3-methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)butanoic acid
CID 81069676
(2R)-4-hydroxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340659

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid (CID 106340724) is 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid is CNS(=O)(=O)CCNC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is JFMVPNVIKFFGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O5S/c1-7(5-8(13)14)6-12-9(15)11-3-4-18(16,17)10-2/h7,10H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid?
3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 281.33 g/mol, XLogP of -1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106340724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).