3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

C13H24N2O4S — CID 104763793

IUPAC3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)NCCOC(C)C
InChIInChI=1S/C13H24N2O4S/c1-4-5-11-15(10(8-20-11)12(16)17)13(18)14-6-7-19-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyREHXCAQIGBWPAP-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.75
Rot. Bonds7

About 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 104763793) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID104763793
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)NCCOC(C)C
InChIInChI=1S/C13H24N2O4S/c1-4-5-11-15(10(8-20-11)12(16)17)13(18)14-6-7-19-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyREHXCAQIGBWPAP-UHFFFAOYSA-N
XLogP1.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 104763793) is 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)NCCOC(C)C.
What is the InChIKey of 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is REHXCAQIGBWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-4-5-11-15(10(8-20-11)12(16)17)13(18)14-6-7-19-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 304.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yloxyethylcarbamoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 104763793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).