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

C12H22N2O4S — CID 66246349

IUPAC4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)NCCCSC)C1COCC1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-3-14(12(17)13-5-4-6-19-2)10-8-18-7-9(10)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUNCXZTWMBMKZPX-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.87
Rot. Bonds7

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

4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid (PubChem CID 66246349) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
PubChem CID66246349
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)NCCCSC)C1COCC1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-3-14(12(17)13-5-4-6-19-2)10-8-18-7-9(10)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUNCXZTWMBMKZPX-UHFFFAOYSA-N
XLogP0.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.87
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(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid (CID 66246349) is 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid is CCN(C(=O)NCCCSC)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is UNCXZTWMBMKZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-3-14(12(17)13-5-4-6-19-2)10-8-18-7-9(10)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid?
4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66246349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).