[2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate

C18H19NO3S — CID 2429198

IUPAC[2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate
SMILESO=C(COC(=O)CSCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-11-15-7-3-1-4-8-15)12-22-18(21)14-23-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyZPAPSMHWZAGOKT-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.78
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate

[2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate (PubChem CID 2429198) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate
PubChem CID2429198
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate
SMILESO=C(COC(=O)CSCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C18H19NO3S/c20-17(19-11-15-7-3-1-4-8-15)12-22-18(21)14-23-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20)
InChIKeyZPAPSMHWZAGOKT-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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] 2-benzylsulfanylacetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate (CID 2429198) is [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate is O=C(COC(=O)CSCc1ccccc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate?
The InChIKey is ZPAPSMHWZAGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(19-11-15-7-3-1-4-8-15)12-22-18(21)14-23-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate?
[2-(benzylamino)-2-oxoethyl] 2-benzylsulfanylacetate has a molecular weight of 329.42 g/mol, XLogP of 2.78, 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] 2-benzylsulfanylacetate is sourced from PubChem (CID 2429198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).