[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate

C15H20N2O5S — CID 4881816

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)NC(C)C
InChIInChI=1S/C15H20N2O5S/c1-9(2)16-15(20)17-13(18)8-22-14(19)11-6-5-10(23-4)7-12(11)21-3/h5-7,9H,8H2,1-4H3,(H2,16,17,18,20)
InChIKeyZLYUALMTRYFOQD-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.81
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 4881816) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID4881816
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)NC(C)C
InChIInChI=1S/C15H20N2O5S/c1-9(2)16-15(20)17-13(18)8-22-14(19)11-6-5-10(23-4)7-12(11)21-3/h5-7,9H,8H2,1-4H3,(H2,16,17,18,20)
InChIKeyZLYUALMTRYFOQD-UHFFFAOYSA-N
XLogP1.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 4881816) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is ZLYUALMTRYFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9(2)16-15(20)17-13(18)8-22-14(19)11-6-5-10(23-4)7-12(11)21-3/h5-7,9H,8H2,1-4H3,(H2,16,17,18,20).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 4881816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).