(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate

C11H18NO5S- — CID 5287686

IUPAC(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)[C@@H](C(=O)[O-])[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-1/t5-,6+,7-/m1/s1
InChIKeyMAATUKZAHQWKEG-DSYKOEDSSA-M
MW276.33 g/mol
LogP-0.98
Rot. Bonds4

About (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate

(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate (PubChem CID 5287686) has the molecular formula C11H18NO5S- and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate
PubChem CID5287686
Molecular FormulaC11H18NO5S-
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)[C@@H](C(=O)[O-])[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-1/t5-,6+,7-/m1/s1
InChIKeyMAATUKZAHQWKEG-DSYKOEDSSA-M
XLogP-0.98
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate with MolForge

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Related Compounds

2-Isopropyl-5,5-dimethylthiazolidine-4-carboxylic acid
CID 98398
(1R)-2-(1-Carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 446625
2-(1-Carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 448697
2-(1-Carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid
CID 444664
(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxypropanoate
CID 5287670
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate
CID 5288574
(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-1,3-thiazolidine-4-carboxylic acid
CID 70680592
2,5,5-Trimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
CID 272782
2-(1-Carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 21427057
2-(1-Carboxypropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 57205512
5,5-Dimethyl-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 129989036
2-(Carboxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 130020597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate?
The IUPAC name of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate (CID 5287686) is (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate?
The canonical SMILES for (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate is CC(C)(O)[C@@H](C(=O)[O-])[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1.
What is the InChIKey of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate?
The InChIKey is MAATUKZAHQWKEG-DSYKOEDSSA-M. The full InChI is InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-1/t5-,6+,7-/m1/s1.
What are the key properties of (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate?
(2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate has a molecular weight of 276.33 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 5287686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).