[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C19H22N2O5S — CID 8732620

IUPAC[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C19H22N2O5S/c1-12(17(23)20-8-9-21-16(22)11-27-19(21)25)26-18(24)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyIGSAUMJSOCZDRG-GFCCVEGCSA-N
MW390.46 g/mol
LogP1.92
Rot. Bonds6

About [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 8732620) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID8732620
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C19H22N2O5S/c1-12(17(23)20-8-9-21-16(22)11-27-19(21)25)26-18(24)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,23)/t12-/m1/s1
InChIKeyIGSAUMJSOCZDRG-GFCCVEGCSA-N
XLogP1.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-4-methylbenzoate
CID 9387298
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310115
[(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-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732584
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061153
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731192
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732563
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010397
[(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
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738660
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8974036

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] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(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) is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is IGSAUMJSOCZDRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12(17(23)20-8-9-21-16(22)11-27-19(21)25)26-18(24)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,23)/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] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 8732620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).