3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid

C9H18N2O6S — CID 114462542

IUPAC3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-4-11(6-7(3)8(12)13)18(15,16)10-9(14)17-5-2/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyHBOKXZDJHFFLNS-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.02
Rot. Bonds7

About 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid

3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 114462542) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID114462542
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-4-11(6-7(3)8(12)13)18(15,16)10-9(14)17-5-2/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyHBOKXZDJHFFLNS-UHFFFAOYSA-N
XLogP0.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3-Methoxy-2-methyl-3-oxopropyl)-methylsulfamoyl]-methylamino]propanoic acid
CID 65684568
3-[(3-Methoxy-2-methylpropyl)sulfamoyl-methylamino]propanoic acid
CID 65685182
Methyl 3-[(3-hydroxy-2-methylpropyl)sulfamoyl-methylamino]propanoate
CID 65685986
3-[(3-Hydroxy-2-methylpropyl)sulfamoyl-methylamino]propanoic acid
CID 65685987
3-[[(3-Methoxy-3-oxopropyl)-(2-methylpropyl)sulfamoyl]-methylamino]propanoic acid
CID 65686509
3-[[2-Methoxyethyl(2-methylpropyl)sulfamoyl]-methylamino]propanoic acid
CID 65686897
3-[Methyl(2-methylpropoxysulfamoyl)amino]propanoic acid
CID 82706471
3-[Methyl-[3-(2-methylpropoxy)propylsulfamoyl]amino]propanoic acid
CID 105676139
Methyl 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl-methylamino]propanoate
CID 113293533
3-[Cyclopropyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588586
3-[Ethoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 113588589
3-[Tert-butyl(methoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588591

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid (CID 114462542) is 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid is CCOC(=O)NS(=O)(=O)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is HBOKXZDJHFFLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-4-11(6-7(3)8(12)13)18(15,16)10-9(14)17-5-2/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid?
3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonylsulfamoyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114462542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).