3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid

C12H26N2O6S — CID 82960749

IUPAC3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid
SMILESCCOCCN(CCOCC)S(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H26N2O6S/c1-4-19-10-8-14(9-11-20-5-2)21(17,18)13(3)7-6-12(15)16/h4-11H2,1-3H3,(H,15,16)
InChIKeyZDWOHFCLCLDIIM-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.01
Rot. Bonds13

About 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid

3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid (PubChem CID 82960749) has the molecular formula C12H26N2O6S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid
PubChem CID82960749
Molecular FormulaC12H26N2O6S
Molecular Weight326.42 g/mol
Exact Mass326.15
IUPAC Name3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid
SMILESCCOCCN(CCOCC)S(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H26N2O6S/c1-4-19-10-8-14(9-11-20-5-2)21(17,18)13(3)7-6-12(15)16/h4-11H2,1-3H3,(H,15,16)
InChIKeyZDWOHFCLCLDIIM-UHFFFAOYSA-N
XLogP0.01
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethoxyethyl(methyl)amino]propanoic acid
CID 60988072
3-[bis(2-ethoxyethyl)sulfamoyl]propanoic acid
CID 82965858
3-[[2-(2-hydroxyethoxy)ethyl-methylsulfamoyl]-methylamino]propanoic acid
CID 114243042
N,N-bis(2-ethoxyethyl)ethanesulfonamide
CID 82952267
6-[2-ethoxyethyl(methyl)amino]hexanoic acid
CID 81057778
3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 81035572
3-[cyclopropyl(2-ethoxyethyl)amino]propanoic acid
CID 60838703
3-[ethoxycarbonylsulfamoyl(methyl)amino]propanoic acid
CID 114462274
5-[[2-ethoxyethyl(ethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 55228085
4-[2-[2-[2-[3-carboxypropanoyl(methyl)amino]ethoxy]ethoxy]ethyl-methylamino]-4-oxobutanoic acid
CID 125495900
3-[3-ethoxypropyl(ethyl)amino]propanoic acid
CID 65180873
N-(2-ethoxyethyl)-N-methyl-3-(methylamino)propanamide
CID 81058236

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid (CID 82960749) is 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid is CCOCCN(CCOCC)S(=O)(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid?
The InChIKey is ZDWOHFCLCLDIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O6S/c1-4-19-10-8-14(9-11-20-5-2)21(17,18)13(3)7-6-12(15)16/h4-11H2,1-3H3,(H,15,16).
What are the key properties of 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid?
3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid has a molecular weight of 326.42 g/mol, XLogP of 0.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid is sourced from PubChem (CID 82960749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).