[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

C20H21FN2O4S — CID 7650843

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4S/c1-13(20(26)23-17-7-5-16(6-8-17)22-14(2)24)27-19(25)11-12-28-18-9-3-15(21)4-10-18/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)/t13-/m1/s1
InChIKeyPZLKUMGJPKKFSL-CYBMUJFWSA-N
MW404.46 g/mol
LogP3.84
Rot. Bonds8

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650843) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650843
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4S/c1-13(20(26)23-17-7-5-16(6-8-17)22-14(2)24)27-19(25)11-12-28-18-9-3-15(21)4-10-18/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)/t13-/m1/s1
InChIKeyPZLKUMGJPKKFSL-CYBMUJFWSA-N
XLogP3.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650843) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CCSc2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is PZLKUMGJPKKFSL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-13(20(26)23-17-7-5-16(6-8-17)22-14(2)24)27-19(25)11-12-28-18-9-3-15(21)4-10-18/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 404.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).