[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C20H26N2O6S — CID 8637989

IUPAC[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)ccc1C(C)C
InChIInChI=1S/C20H26N2O6S/c1-12(2)16-6-5-15(9-13(16)3)27-10-18(24)28-14(4)19(25)21-7-8-22-17(23)11-29-20(22)26/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyWRZBGXAACARCHL-CQSZACIVSA-N
MW422.50 g/mol
LogP2.24
Rot. Bonds9

About [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 8637989) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID8637989
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)ccc1C(C)C
InChIInChI=1S/C20H26N2O6S/c1-12(2)16-6-5-15(9-13(16)3)27-10-18(24)28-14(4)19(25)21-7-8-22-17(23)11-29-20(22)26/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,21,25)/t14-/m1/s1
InChIKeyWRZBGXAACARCHL-CQSZACIVSA-N
XLogP2.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731192
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387298
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8637869
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55420843
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46621587
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 55323574
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46621179
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732620
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791424
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310115
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 44637587
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309642

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 8637989) is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)ccc1C(C)C.
What is the InChIKey of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is WRZBGXAACARCHL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-12(2)16-6-5-15(9-13(16)3)27-10-18(24)28-14(4)19(25)21-7-8-22-17(23)11-29-20(22)26/h5-6,9,12,14H,7-8,10-11H2,1-4H3,(H,21,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 422.50 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8637989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).