3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C13H24N2O3S — CID 64597399

IUPAC3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCC(C)C(C)C
InChIInChI=1S/C13H24N2O3S/c1-5-11-15(10(7-19-11)12(16)17)13(18)14-6-9(4)8(2)3/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyJGIJETYIKHHIPM-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.23
Rot. Bonds5

About 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 64597399) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID64597399
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCC(C)C(C)C
InChIInChI=1S/C13H24N2O3S/c1-5-11-15(10(7-19-11)12(16)17)13(18)14-6-9(4)8(2)3/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyJGIJETYIKHHIPM-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 64597399) is 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NCC(C)C(C)C.
What is the InChIKey of 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JGIJETYIKHHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-5-11-15(10(7-19-11)12(16)17)13(18)14-6-9(4)8(2)3/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 64597399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).