(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C11H18N2O5S — CID 24880021

IUPAC(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N[C@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C11H18N2O5S/c1-4-5(14)12-6(9(15)16)8-13-7(10(17)18)11(2,3)19-8/h6-8,13H,4H2,1-3H3,(H,12,14)(H,15,16)(H,17,18)/t6-,7-,8+/m0/s1
InChIKeyCVNLNGNKGUTPEC-BIIVOSGPSA-N
MW290.34 g/mol
LogP-0.14
Rot. Bonds5

About (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 24880021) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID24880021
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(=O)N[C@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C11H18N2O5S/c1-4-5(14)12-6(9(15)16)8-13-7(10(17)18)11(2,3)19-8/h6-8,13H,4H2,1-3H3,(H,12,14)(H,15,16)(H,17,18)/t6-,7-,8+/m0/s1
InChIKeyCVNLNGNKGUTPEC-BIIVOSGPSA-N
XLogP-0.14
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 24880021) is (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CCC(=O)N[C@H](C(=O)O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1.
What is the InChIKey of (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CVNLNGNKGUTPEC-BIIVOSGPSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-4-5(14)12-6(9(15)16)8-13-7(10(17)18)11(2,3)19-8/h6-8,13H,4H2,1-3H3,(H,12,14)(H,15,16)(H,17,18)/t6-,7-,8+/m0/s1.
What are the key properties of (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(R)-carboxy-(propanoylamino)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 24880021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).