3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid

C12H22N2O6S — CID 66254517

IUPAC3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-4-5-21(18,19)14-8(2)10(15)13-9-6-20-7-12(9,3)11(16)17/h8-9,14H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyOHIKBBMLMCQFPW-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.69
Rot. Bonds7

About 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid

3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 66254517) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid
PubChem CID66254517
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-4-5-21(18,19)14-8(2)10(15)13-9-6-20-7-12(9,3)11(16)17/h8-9,14H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyOHIKBBMLMCQFPW-UHFFFAOYSA-N
XLogP-0.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid (CID 66254517) is 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid is CCCS(=O)(=O)NC(C)C(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is OHIKBBMLMCQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-4-5-21(18,19)14-8(2)10(15)13-9-6-20-7-12(9,3)11(16)17/h8-9,14H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(propylsulfonylamino)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66254517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).