[2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate

C21H24N2O4S — CID 2909374

IUPAC[2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-16(24)22-19(13-14-28-2)21(26)27-15-20(25)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,22,24)
InChIKeyRTRQZFNQANULHU-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.15
Rot. Bonds9

About [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate

[2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate (PubChem CID 2909374) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate
PubChem CID2909374
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-16(24)22-19(13-14-28-2)21(26)27-15-20(25)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,22,24)
InChIKeyRTRQZFNQANULHU-UHFFFAOYSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate (CID 2909374) is [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate is CSCCC(NC(C)=O)C(=O)OCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is RTRQZFNQANULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16(24)22-19(13-14-28-2)21(26)27-15-20(25)23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,22,24).
What are the key properties of [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate?
[2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 400.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-phenylanilino)ethyl] 2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 2909374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).