3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid

C13H24N2O3S — CID 106326756

IUPAC3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCCN1CCSCC1
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)10(12(17)18)11(16)14-4-5-15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyPCXPHFORYJNQQG-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.90
Rot. Bonds5

About 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid

3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid (PubChem CID 106326756) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid
PubChem CID106326756
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)NCCN1CCSCC1
InChIInChI=1S/C13H24N2O3S/c1-13(2,3)10(12(17)18)11(16)14-4-5-15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyPCXPHFORYJNQQG-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid (CID 106326756) is 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid is CC(C)(C)C(C(=O)O)C(=O)NCCN1CCSCC1.
What is the InChIKey of 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid?
The InChIKey is PCXPHFORYJNQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-13(2,3)10(12(17)18)11(16)14-4-5-15-6-8-19-9-7-15/h10H,4-9H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoic acid is sourced from PubChem (CID 106326756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).