[2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C18H19NO3S — CID 2357308

IUPAC[2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-13-15-7-3-1-4-8-15)14-22-18(21)11-12-23-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyNLWLSXHBXRQSOI-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.03
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2357308) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2357308
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-13-15-7-3-1-4-8-15)14-22-18(21)11-12-23-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyNLWLSXHBXRQSOI-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2357308) is [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is NLWLSXHBXRQSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(19-13-15-7-3-1-4-8-15)14-22-18(21)11-12-23-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 329.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2357308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).