2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid

C13H23NO3S — CID 55261670

IUPAC2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-8(13(3,4)5)6-11(15)14-9(2)18-7-10(14)12(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyVFPBNUGLMKSJSH-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.43
Rot. Bonds3

About 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55261670) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID55261670
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-8(13(3,4)5)6-11(15)14-9(2)18-7-10(14)12(16)17/h8-10H,6-7H2,1-5H3,(H,16,17)
InChIKeyVFPBNUGLMKSJSH-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 55261670) is 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)CC(C)C(C)(C)C.
What is the InChIKey of 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VFPBNUGLMKSJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-8(13(3,4)5)6-11(15)14-9(2)18-7-10(14)12(16)17/h8-10H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,4,4-trimethylpentanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55261670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).