2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C17H23NO3S — CID 42729011

IUPAC2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)C1SCC(C(=O)O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-17(2,3)16-18(13(11-22-16)15(20)21)14(19)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3,(H,20,21)
InChIKeyLXZXFOGRRWRDQP-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.02
Rot. Bonds4

About 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42729011) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID42729011
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)C1SCC(C(=O)O)N1C(=O)CCc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-17(2,3)16-18(13(11-22-16)15(20)21)14(19)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3,(H,20,21)
InChIKeyLXZXFOGRRWRDQP-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
2-tert-butyl-3-(2-thiophen-2-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 134091494
2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4658197
2-tert-butyl-3-(cyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729007
2-tert-butyl-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729014
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544
(2R,4S)-2-tert-butyl-3-(2-phenylacetyl)-1,3-oxazolidine-4-carboxylic acid
CID 10851122
2-methyl-3-(4-phenoxybutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792319
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
2-cyclopropyl-3-(3-thiophen-2-ylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63781077
2-ethyl-3-(3-phenoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790936

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 42729011) is 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)C1SCC(C(=O)O)N1C(=O)CCc1ccccc1.
What is the InChIKey of 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LXZXFOGRRWRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-17(2,3)16-18(13(11-22-16)15(20)21)14(19)10-9-12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42729011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).