3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid

C8H16N2O6S — CID 114462210

IUPAC3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
SMILESCOC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C8H16N2O6S/c1-6(2)10(5-4-7(11)12)17(14,15)9-8(13)16-3/h6H,4-5H2,1-3H3,(H,9,13)(H,11,12)
InChIKeyCACMOULCMDSVQB-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.23
Rot. Bonds6

About 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid

3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid (PubChem CID 114462210) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
PubChem CID114462210
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
SMILESCOC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C8H16N2O6S/c1-6(2)10(5-4-7(11)12)17(14,15)9-8(13)16-3/h6H,4-5H2,1-3H3,(H,9,13)(H,11,12)
InChIKeyCACMOULCMDSVQB-UHFFFAOYSA-N
XLogP-0.23
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 ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid (CID 114462210) is 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid is COC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is CACMOULCMDSVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-6(2)10(5-4-7(11)12)17(14,15)9-8(13)16-3/h6H,4-5H2,1-3H3,(H,9,13)(H,11,12).
What are the key properties of 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid?
3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 114462210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).