(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C20H24N2O6S — CID 3246077

IUPAC(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]([C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O6S/c1-19(2,3)28-18(27)12(14-21-13(17(25)26)20(4,5)29-14)22-15(23)10-8-6-7-9-11(10)16(22)24/h6-9,12-14,21H,1-5H3,(H,25,26)/t12-,13-,14+/m0/s1
InChIKeyQGIHHNDVUYFYBK-MELADBBJSA-N
MW420.49 g/mol
LogP1.89
Rot. Bonds4

About (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3246077) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID3246077
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]([C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O6S/c1-19(2,3)28-18(27)12(14-21-13(17(25)26)20(4,5)29-14)22-15(23)10-8-6-7-9-11(10)16(22)24/h6-9,12-14,21H,1-5H3,(H,25,26)/t12-,13-,14+/m0/s1
InChIKeyQGIHHNDVUYFYBK-MELADBBJSA-N
XLogP1.89
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

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CID 225946
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CID 17576466
4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378
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CID 665757
(3R)-N-((S)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-1-oxopropan-2-yl)-2,2-dimethyl-5-oxo-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole-3-carboxamide
CID 16404066
(2S)-1-((2S)-2-((3R)-2,2-dimethyl-5-oxo-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole-3-carboxamido)propanoyl)pyrrolidine-2-carboxylic acid
CID 16404693
(3R)-N-((2S,3R)-3-methyl-1-oxo-1-(((tetrahydrofuran-2-yl)methyl)amino)pentan-2-yl)-5-oxo-2,3,5,9b-tetrahydrothiazolo[2,3-a]isoindole-3-carboxamide
CID 17578115
(3R)-2,2-dimethyl-5-oxo-N-(prop-2-en-1-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576499
(3R)-N-(2-methoxyethyl)-2,2-dimethyl-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576614
(3R)-2,2-dimethyl-5-oxo-N-(propan-2-yl)-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576650
(3R)-N-(2-methoxyethyl)-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 17576692
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CID 3239854

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 3246077) is (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)[C@H]([C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QGIHHNDVUYFYBK-MELADBBJSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-19(2,3)28-18(27)12(14-21-13(17(25)26)20(4,5)29-14)22-15(23)10-8-6-7-9-11(10)16(22)24/h6-9,12-14,21H,1-5H3,(H,25,26)/t12-,13-,14+/m0/s1.
What are the key properties of (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 420.49 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3246077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).