3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C13H23NO4S — CID 114105231

IUPAC3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C)(OC)C(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C13H23NO4S/c1-6-13(4,18-5)12(17)14-9(11(15)16)7-19-10(14)8(2)3/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyXIQDWVMSSBDHLS-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.81
Rot. Bonds5

About 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114105231) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID114105231
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(C)(OC)C(=O)N1C(C(=O)O)CSC1C(C)C
InChIInChI=1S/C13H23NO4S/c1-6-13(4,18-5)12(17)14-9(11(15)16)7-19-10(14)8(2)3/h8-10H,6-7H2,1-5H3,(H,15,16)
InChIKeyXIQDWVMSSBDHLS-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 114105231) is 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CCC(C)(OC)C(=O)N1C(C(=O)O)CSC1C(C)C.
What is the InChIKey of 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XIQDWVMSSBDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-6-13(4,18-5)12(17)14-9(11(15)16)7-19-10(14)8(2)3/h8-10H,6-7H2,1-5H3,(H,15,16).
What are the key properties of 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-methylbutanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114105231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).