4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid

C11H20N2O4S — CID 66246348

IUPAC4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)NCCSC)C1COCC1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-13(11(16)12-4-5-18-2)9-7-17-6-8(9)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyHVINGZYSJMZHTM-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.48
Rot. Bonds6

About 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid

4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66246348) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid
PubChem CID66246348
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)NCCSC)C1COCC1C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-13(11(16)12-4-5-18-2)9-7-17-6-8(9)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyHVINGZYSJMZHTM-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.48
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 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid (CID 66246348) is 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid is CCN(C(=O)NCCSC)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is HVINGZYSJMZHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-13(11(16)12-4-5-18-2)9-7-17-6-8(9)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid?
4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).