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

C18H21N3O6S — CID 9061153

IUPAC[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-11(17(25)19-7-8-21-15(23)10-28-18(21)26)27-16(24)9-13-3-5-14(6-4-13)20-12(2)22/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H,20,22)/t11-/m1/s1
InChIKeyALYWOIHACCGYIC-LLVKDONJSA-N
MW407.45 g/mol
LogP0.93
Rot. Bonds8

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

[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate (PubChem CID 9061153) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
PubChem CID9061153
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)O[C@H](C)C(=O)NCCN2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-11(17(25)19-7-8-21-15(23)10-28-18(21)26)27-16(24)9-13-3-5-14(6-4-13)20-12(2)22/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H,20,22)/t11-/m1/s1
InChIKeyALYWOIHACCGYIC-LLVKDONJSA-N
XLogP0.93
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.93
H-Bond Donors ≤ 52
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
[(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
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-(4-ethylphenyl)oxamide
CID 108522361
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8671590
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061147
[(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] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8637989
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387298
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611777
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55957884

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-(4-acetamidophenyl)acetate?
The IUPAC name of [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate (CID 9061153) is [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate?
The canonical SMILES for [(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate is CC(=O)Nc1ccc(CC(=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] 2-(4-acetamidophenyl)acetate?
The InChIKey is ALYWOIHACCGYIC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-11(17(25)19-7-8-21-15(23)10-28-18(21)26)27-16(24)9-13-3-5-14(6-4-13)20-12(2)22/h3-6,11H,7-10H2,1-2H3,(H,19,25)(H,20,22)/t11-/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-(4-acetamidophenyl)acetate?
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate has a molecular weight of 407.45 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 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-(4-acetamidophenyl)acetate is sourced from PubChem (CID 9061153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).