(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid

C9H17NO2S — CID 93078392

IUPAC(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)C[C@H]1N[C@H](C(=O)O)CS1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)4-7-10-6(5-13-7)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyWBGSEGFGHVFBQZ-BQBZGAKWSA-N
MW203.31 g/mol
LogP1.54
Rot. Bonds2

About (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 93078392) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID93078392
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)C[C@H]1N[C@H](C(=O)O)CS1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)4-7-10-6(5-13-7)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyWBGSEGFGHVFBQZ-BQBZGAKWSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride
CID 67763027
2-[2-(tert-butylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500725
2-butyl-1,3-thiazolidine-4-carboxylic acid
CID 3132640
(4S)-2-(2-amino-2-oxoethyl)-1,3-thiazolidine-4-carboxylic acid
CID 107774074
2-[2-(methylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500452
(4S)-2-(2-methylsulfanylethyl)-1,3-thiazolidine-4-carboxylic acid
CID 107774011
2-prop-2-enyl-1,3-thiazolidine-4-carboxylic acid
CID 68534955
(2R,4R)-2-heptyl-1,3-thiazolidine-4-carboxylic acid
CID 97292543
2-[2-(diethylamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 80500835
2-(2-methoxy-2-methylpropyl)-1,3-thiazinane-4-carboxylic acid
CID 106676060
(4R)-2-[(octadecylamino)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 146279061
(4R)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 2825749

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid (CID 93078392) is (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)C[C@H]1N[C@H](C(=O)O)CS1.
What is the InChIKey of (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WBGSEGFGHVFBQZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,3)4-7-10-6(5-13-7)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 93078392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).