methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate

C9H20N2O5S — CID 106840462

IUPACmethyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCCO
InChIInChI=1S/C9H20N2O5S/c1-11(7-5-9(13)16-2)17(14,15)10-6-3-4-8-12/h10,12H,3-8H2,1-2H3
InChIKeyRKUKLKPNUHCUBB-UHFFFAOYSA-N
MW268.33 g/mol
LogP-0.91
Rot. Bonds9

About methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate

methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate (PubChem CID 106840462) has the molecular formula C9H20N2O5S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
PubChem CID106840462
Molecular FormulaC9H20N2O5S
Molecular Weight268.33 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCCO
InChIInChI=1S/C9H20N2O5S/c1-11(7-5-9(13)16-2)17(14,15)10-6-3-4-8-12/h10,12H,3-8H2,1-2H3
InChIKeyRKUKLKPNUHCUBB-UHFFFAOYSA-N
XLogP-0.91
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[6-hydroxyhexylsulfamoyl(methyl)amino]propanoate
CID 113351676
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
CID 113255942
methyl 3-[4-(2-methoxyethoxy)butylsulfamoyl-methylamino]propanoate
CID 115677926
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
CID 103731364
methyl 3-[2-(carbamoylamino)ethylsulfamoyl-methylamino]propanoate
CID 83116212
methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
CID 119994388
methyl 3-[2-[cyclopropyl(ethyl)amino]ethylsulfamoyl-methylamino]propanoate
CID 103731361
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl-methylamino]propanoate
CID 107229626
methyl 3-[methyl-[2-(methylamino)propylsulfamoyl]amino]propanoate;hydrochloride
CID 120824389
ethyl 3-[2-methoxyethylsulfamoyl(methyl)amino]propanoate
CID 114816338
methyl 2-(5-hydroxypentylsulfamoyl)acetate
CID 107319424
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]butanoate
CID 107198654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate (CID 106840462) is methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCCCCO.
What is the InChIKey of methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate?
The InChIKey is RKUKLKPNUHCUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O5S/c1-11(7-5-9(13)16-2)17(14,15)10-6-3-4-8-12/h10,12H,3-8H2,1-2H3.
What are the key properties of methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate?
methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate has a molecular weight of 268.33 g/mol, XLogP of -0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate is sourced from PubChem (CID 106840462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).