3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid

C9H20N2O5S — CID 104759116

IUPAC3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid
SMILESCC(C)OCCNS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H20N2O5S/c1-8(2)16-7-5-10-17(14,15)11(3)6-4-9(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)
InChIKeyLKOIYPUWDLCHLX-UHFFFAOYSA-N
MW268.33 g/mol
LogP-0.35
Rot. Bonds9

About 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid

3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid (PubChem CID 104759116) has the molecular formula C9H20N2O5S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid
PubChem CID104759116
Molecular FormulaC9H20N2O5S
Molecular Weight268.33 g/mol
Exact Mass268.11
IUPAC Name3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid
SMILESCC(C)OCCNS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H20N2O5S/c1-8(2)16-7-5-10-17(14,15)11(3)6-4-9(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)
InChIKeyLKOIYPUWDLCHLX-UHFFFAOYSA-N
XLogP-0.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid (CID 104759116) is 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid is CC(C)OCCNS(=O)(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid?
The InChIKey is LKOIYPUWDLCHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O5S/c1-8(2)16-7-5-10-17(14,15)11(3)6-4-9(12)13/h8,10H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid?
3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid has a molecular weight of 268.33 g/mol, XLogP of -0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-propan-2-yloxyethylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 104759116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).