2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C14H23NO4S — CID 63951515

IUPAC2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CCC1CCCCO1
InChIInChI=1S/C14H23NO4S/c1-2-13-15(11(9-20-13)14(17)18)12(16)7-6-10-5-3-4-8-19-10/h10-11,13H,2-9H2,1H3,(H,17,18)
InChIKeyAGIAWABDBWBRJB-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.10
Rot. Bonds5

About 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63951515) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63951515
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CCC1CCCCO1
InChIInChI=1S/C14H23NO4S/c1-2-13-15(11(9-20-13)14(17)18)12(16)7-6-10-5-3-4-8-19-10/h10-11,13H,2-9H2,1H3,(H,17,18)
InChIKeyAGIAWABDBWBRJB-UHFFFAOYSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-(oxan-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63779576
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524
(2S,3aS,7aR)-1-[3-[(2S)-oxan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148631
3-[cyclohexyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780503
2-ethyl-3-[methyl-(2-methyloxolan-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 82743062
(2S)-1-[3-(oxolan-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136843
3-(2-ethylmorpholine-4-carbonyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780721
2-ethyl-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791672
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
(3S)-4-[3-[(2R)-oxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 124513489
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
2-ethyl-3-(pyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55237451

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63951515) is 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)CCC1CCCCO1.
What is the InChIKey of 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AGIAWABDBWBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-2-13-15(11(9-20-13)14(17)18)12(16)7-6-10-5-3-4-8-19-10/h10-11,13H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-(oxan-2-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63951515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).