5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid

C12H25N3O5S — CID 106340770

IUPAC5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
SMILESCNS(=O)(=O)CCNC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C12H25N3O5S/c1-9(2)6-10(7-11(16)17)8-15-12(18)14-4-5-21(19,20)13-3/h9-10,13H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeySUBMOHJPRFFVGQ-UHFFFAOYSA-N
MW323.42 g/mol
LogP-0.03
Rot. Bonds10

About 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid

5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid (PubChem CID 106340770) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
PubChem CID106340770
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid
SMILESCNS(=O)(=O)CCNC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C12H25N3O5S/c1-9(2)6-10(7-11(16)17)8-15-12(18)14-4-5-21(19,20)13-3/h9-10,13H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeySUBMOHJPRFFVGQ-UHFFFAOYSA-N
XLogP-0.03
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[2-(methylsulfamoyl)ethylcarbamoylamino]butanoic acid
CID 106340724
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
(3S)-5-methyl-3-[(3-propoxypropylcarbamoylamino)methyl]hexanoic acid
CID 82941576
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
(3S)-3-[(2,2-dimethylbutylcarbamoylamino)methyl]-5-methylhexanoic acid
CID 103463142
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(3S)-3-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 104764025
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid (CID 106340770) is 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid is CNS(=O)(=O)CCNC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid?
The InChIKey is SUBMOHJPRFFVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S/c1-9(2)6-10(7-11(16)17)8-15-12(18)14-4-5-21(19,20)13-3/h9-10,13H,4-8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid?
5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid has a molecular weight of 323.42 g/mol, XLogP of -0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[2-(methylsulfamoyl)ethylcarbamoylamino]methyl]hexanoic acid is sourced from PubChem (CID 106340770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).