[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C16H20N2O6 — CID 2406532

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1O
InChIInChI=1S/C16H20N2O6/c1-10(2)17-16(22)18-14(20)9-24-15(21)7-5-11-4-6-12(19)13(8-11)23-3/h4-8,10,19H,9H2,1-3H3,(H2,17,18,20,22)/b7-5+
InChIKeyVRFRHVIKUAQRHO-FNORWQNLSA-N
MW336.34 g/mol
LogP1.19
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2406532) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2406532
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1O
InChIInChI=1S/C16H20N2O6/c1-10(2)17-16(22)18-14(20)9-24-15(21)7-5-11-4-6-12(19)13(8-11)23-3/h4-8,10,19H,9H2,1-3H3,(H2,17,18,20,22)/b7-5+
InChIKeyVRFRHVIKUAQRHO-FNORWQNLSA-N
XLogP1.19
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2406532) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1O.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is VRFRHVIKUAQRHO-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(2)17-16(22)18-14(20)9-24-15(21)7-5-11-4-6-12(19)13(8-11)23-3/h4-8,10,19H,9H2,1-3H3,(H2,17,18,20,22)/b7-5+.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 336.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2406532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).