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

C7H14N2O6S — CID 114462444

IUPAC3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCOC(=O)NS(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C7H14N2O6S/c1-5(6(10)11)4-9(2)16(13,14)8-7(12)15-3/h5H,4H2,1-3H3,(H,8,12)(H,10,11)
InChIKeyQASSTCLHRRFVJN-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.76
Rot. Bonds5

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

3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 114462444) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID114462444
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCOC(=O)NS(=O)(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C7H14N2O6S/c1-5(6(10)11)4-9(2)16(13,14)8-7(12)15-3/h5H,4H2,1-3H3,(H,8,12)(H,10,11)
InChIKeyQASSTCLHRRFVJN-UHFFFAOYSA-N
XLogP-0.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-methyl-3-[methyl(sulfamoyl)amino]propanoate
CID 61072579
3-[Dimethylsulfamoyl(methyl)amino]-2-methylpropanoic acid
CID 61599253
3-(Dimethylsulfamoylamino)-2-methylpropanoic acid
CID 62675161
3-[Methyl(methylsulfamoyl)amino]propanoic acid
CID 65683899
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-[Methoxysulfamoyl(methyl)amino]propanoic acid
CID 65685792
3-[[(3-Methoxy-3-oxopropyl)-(2-methylpropyl)sulfamoyl]-methylamino]propanoic acid
CID 65686509
3-[Tert-butyl(methoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588591
3-[(3-Methoxy-2,2-dimethyl-3-oxopropyl)sulfamoyl-methylamino]propanoic acid
CID 114283672
3-(Methoxycarbonylsulfamoylamino)propanoic acid
CID 114461872
3-[Methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 114462210

Frequently Asked Questions

What is the IUPAC name of 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid (CID 114462444) is 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid is COC(=O)NS(=O)(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is QASSTCLHRRFVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-5(6(10)11)4-9(2)16(13,14)8-7(12)15-3/h5H,4H2,1-3H3,(H,8,12)(H,10,11).
What are the key properties of 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid?
3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 254.26 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxycarbonylsulfamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114462444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).