[1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate

C20H23NO4S — CID 55422649

IUPAC[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
SMILESCC(C(=O)NCC1=CC=CC=C1OC)OC(=O)C(C)SC2=CC=CC=C2
InChIInChI=1S/C20H23NO4S/c1-14(19(22)21-13-16-9-7-8-12-18(16)24-3)25-20(23)15(2)26-17-10-5-4-6-11-17/h4-12,14-15H,13H2,1-3H3,(H,21,22)
InChIKeyMANLRBZPMDRAKL-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.00
Rot. Bonds9

About [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate

[1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate (PubChem CID 55422649) has the molecular formula C20H23NO4S and a molecular weight of 373.50 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
PubChem CID55422649
Molecular FormulaC20H23NO4S
Molecular Weight373.50 g/mol
Exact Mass373.13
IUPAC Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
SMILESCC(C(=O)NCC1=CC=CC=C1OC)OC(=O)C(C)SC2=CC=CC=C2
InChIInChI=1S/C20H23NO4S/c1-14(19(22)21-13-16-9-7-8-12-18(16)24-3)25-20(23)15(2)26-17-10-5-4-6-11-17/h4-12,14-15H,13H2,1-3H3,(H,21,22)
InChIKeyMANLRBZPMDRAKL-UHFFFAOYSA-N
XLogP4.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity453

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate?
The IUPAC name of [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate (CID 55422649) is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate.
What is the SMILES notation for [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate?
The canonical SMILES for [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate is CC(C(=O)NCC1=CC=CC=C1OC)OC(=O)C(C)SC2=CC=CC=C2.
What is the InChIKey of [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate?
The InChIKey is MANLRBZPMDRAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14(19(22)21-13-16-9-7-8-12-18(16)24-3)25-20(23)15(2)26-17-10-5-4-6-11-17/h4-12,14-15H,13H2,1-3H3,(H,21,22).
What are the key properties of [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate?
[1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate has a molecular weight of 373.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-Methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate is sourced from PubChem (CID 55422649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).