3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid

C10H20N2O6S — CID 114462216

IUPAC3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H20N2O6S/c1-5-18-9(15)11-19(16,17)12(10(2,3)4)7-6-8(13)14/h5-7H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyNTYVORAQPOZZNH-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.55
Rot. Bonds6

About 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid

3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid (PubChem CID 114462216) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
PubChem CID114462216
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Name3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
SMILESCCOC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C10H20N2O6S/c1-5-18-9(15)11-19(16,17)12(10(2,3)4)7-6-8(13)14/h5-7H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyNTYVORAQPOZZNH-UHFFFAOYSA-N
XLogP0.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid (CID 114462216) is 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid is CCOC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid?
The InChIKey is NTYVORAQPOZZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-5-18-9(15)11-19(16,17)12(10(2,3)4)7-6-8(13)14/h5-7H2,1-4H3,(H,11,15)(H,13,14).
What are the key properties of 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid?
3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 114462216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).