[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate

C18H22N2O6S — CID 8731192

IUPAC[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H22N2O6S/c1-12(17(23)19-9-10-20-15(21)11-27-18(20)24)26-16(22)8-5-13-3-6-14(25-2)7-4-13/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,23)/t12-/m1/s1
InChIKeyDRRJJEUPOKBNDH-GFCCVEGCSA-N
MW394.45 g/mol
LogP1.37
Rot. Bonds9

About [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate (PubChem CID 8731192) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
PubChem CID8731192
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H22N2O6S/c1-12(17(23)19-9-10-20-15(21)11-27-18(20)24)26-16(22)8-5-13-3-6-14(25-2)7-4-13/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,23)/t12-/m1/s1
InChIKeyDRRJJEUPOKBNDH-GFCCVEGCSA-N
XLogP1.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.37
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] 2-(4-acetamidophenyl)acetate
CID 9061153
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[(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
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730811
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-methoxybenzoate
CID 2091957
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955404
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310115
[(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
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387298
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741035
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309642
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738273

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] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate (CID 8731192) is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)cc1.
What is the InChIKey of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is DRRJJEUPOKBNDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-12(17(23)19-9-10-20-15(21)11-27-18(20)24)26-16(22)8-5-13-3-6-14(25-2)7-4-13/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 394.45 g/mol, XLogP of 1.37, 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] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 8731192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).