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

C8H16N2O6S — CID 114462441

IUPAC3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-4-16-8(13)9-17(14,15)10(3)5-6(2)7(11)12/h6H,4-5H2,1-3H3,(H,9,13)(H,11,12)
InChIKeyBKQRCYVIZZKCIV-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.37
Rot. Bonds6

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

3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 114462441) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID114462441
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-4-16-8(13)9-17(14,15)10(3)5-6(2)7(11)12/h6H,4-5H2,1-3H3,(H,9,13)(H,11,12)
InChIKeyBKQRCYVIZZKCIV-UHFFFAOYSA-N
XLogP-0.37
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.37
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
3-[[3-Methoxypropyl(methyl)sulfamoyl]-methylamino]propanoic acid
CID 65685386
Methyl 3-[(3-hydroxy-2-methylpropyl)sulfamoyl-methylamino]propanoate
CID 65685986
3-[(3-Hydroxy-2-methylpropyl)sulfamoyl-methylamino]propanoic acid
CID 65685987
3-[3-Methoxypropylsulfamoyl(methyl)amino]propanoic acid
CID 65686258
3-[[(3-Methoxy-3-oxopropyl)-(2-methylpropyl)sulfamoyl]-methylamino]propanoic acid
CID 65686509
3-[Methyl-[(3-methyloxetan-3-yl)methylsulfamoyl]amino]propanoic acid
CID 80124122
3-[Methyl(2-methylpropoxysulfamoyl)amino]propanoic acid
CID 82706471
3-[2-Carbamoyloxyethylsulfamoyl(methyl)amino]propanoic acid
CID 83201898
3-[Methyl-[3-(2-methylpropoxy)propylsulfamoyl]amino]propanoic acid
CID 105676139
Methyl 3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl-methylamino]propanoate
CID 113293533

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid (CID 114462441) is 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid is CCOC(=O)NS(=O)(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is BKQRCYVIZZKCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-4-16-8(13)9-17(14,15)10(3)5-6(2)7(11)12/h6H,4-5H2,1-3H3,(H,9,13)(H,11,12).
What are the key properties of 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114462441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).