methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate

C12H26N2O4S — CID 61477235

IUPACmethyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC(CN(C)C)C(C)C
InChIInChI=1S/C12H26N2O4S/c1-10(2)11(9-14(3)4)13-19(16,17)8-6-7-12(15)18-5/h10-11,13H,6-9H2,1-5H3
InChIKeyMPYHLWVSRXRUCO-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.45
Rot. Bonds9

About methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate

methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate (PubChem CID 61477235) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate
PubChem CID61477235
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NC(CN(C)C)C(C)C
InChIInChI=1S/C12H26N2O4S/c1-10(2)11(9-14(3)4)13-19(16,17)8-6-7-12(15)18-5/h10-11,13H,6-9H2,1-5H3
InChIKeyMPYHLWVSRXRUCO-UHFFFAOYSA-N
XLogP0.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-hydroxyethanesulfonamide
CID 79589473
methyl 4-[1-(dimethylamino)propan-2-yl-ethylsulfamoyl]butanoate
CID 103187968
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
methyl 4-(hexan-2-ylsulfamoyl)butanoate
CID 62200961
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539
methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
CID 104854823
methyl 4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 54952641
methyl 4-[butan-2-yl(methyl)sulfamoyl]butanoate
CID 55139195
2-[(4-methoxy-4-oxobutyl)sulfonylamino]butanoic acid
CID 54952165
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
CID 60714617
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
CID 54952218

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate?
The IUPAC name of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate (CID 61477235) is methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NC(CN(C)C)C(C)C.
What is the InChIKey of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate?
The InChIKey is MPYHLWVSRXRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-10(2)11(9-14(3)4)13-19(16,17)8-6-7-12(15)18-5/h10-11,13H,6-9H2,1-5H3.
What are the key properties of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate?
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate has a molecular weight of 294.42 g/mol, XLogP of 0.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]sulfamoyl]butanoate is sourced from PubChem (CID 61477235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).