3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid

C10H17NO4S — CID 66256999

IUPAC3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid
SMILESCSCCC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(9(13)14)6-15-5-7(10)11-8(12)3-4-16-2/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLQCOZPVVTQTYJH-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.35
Rot. Bonds5

About 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid

3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid (PubChem CID 66256999) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid
PubChem CID66256999
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid
SMILESCSCCC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(9(13)14)6-15-5-7(10)11-8(12)3-4-16-2/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyLQCOZPVVTQTYJH-UHFFFAOYSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid (CID 66256999) is 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid is CSCCC(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid?
The InChIKey is LQCOZPVVTQTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(9(13)14)6-15-5-7(10)11-8(12)3-4-16-2/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid?
3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66256999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).