2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid

C9H15NO3S — CID 20648671

IUPAC2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C9H15NO3S/c1-4-7(11)10-6(8(12)13)5-14-9(10,2)3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyPDCGNJVVXJRYOY-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.16
Rot. Bonds2

About 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid

2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 20648671) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID20648671
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C9H15NO3S/c1-4-7(11)10-6(8(12)13)5-14-9(10,2)3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyPDCGNJVVXJRYOY-UHFFFAOYSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 217657
4-Thiazolidinecarboxylic acid, 3-acetyl-
CID 98928
3-Formyl-2,2,5,5-tetramethylthiazolidine-4-carboxylic acid
CID 96612
3-(2-Mercapto-propionyl)-thiazolidine-4-carboxylic acid
CID 44378814
3-Formyl-2,2-dimethylthiazolidine-4-carboxylic acid
CID 2786994
(4R)-3-Acetyl-4-thiazolidinecarboxylic acid
CID 197107
(4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid
CID 45084700
(4R)-3-[(2S)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599153
[(3-Acetylsulfanyl-2-methyl-propionyl)-isopropyl-amino]-acetic acid
CID 44373292
(4R)-3-acetyl-2-oxo-thiazolidine-4-carboxylic acid
CID 477567
4-Thiazolidinecarboxylic acid, 3-(2-mercapto-1-oxopropyl)-, (S-(R*,S*))-
CID 154993
YS 980
CID 171857

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid (CID 20648671) is 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid is CCC(=O)N1C(C(=O)O)CSC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PDCGNJVVXJRYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-4-7(11)10-6(8(12)13)5-14-9(10,2)3/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid?
2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 217.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-propanoyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 20648671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).