[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C17H22N2O6 — CID 2570615

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1O
InChIInChI=1S/C17H22N2O6/c1-17(2,3)19-16(23)18-14(21)10-25-15(22)8-6-11-5-7-12(20)13(9-11)24-4/h5-9,20H,10H2,1-4H3,(H2,18,19,21,23)/b8-6+
InChIKeyOYZORCUIHUJWDS-SOFGYWHQSA-N
MW350.37 g/mol
LogP1.58
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2570615) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2570615
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1O
InChIInChI=1S/C17H22N2O6/c1-17(2,3)19-16(23)18-14(21)10-25-15(22)8-6-11-5-7-12(20)13(9-11)24-4/h5-9,20H,10H2,1-4H3,(H2,18,19,21,23)/b8-6+
InChIKeyOYZORCUIHUJWDS-SOFGYWHQSA-N
XLogP1.58
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.58
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-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2570615) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1O.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is OYZORCUIHUJWDS-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)19-16(23)18-14(21)10-25-15(22)8-6-11-5-7-12(20)13(9-11)24-4/h5-9,20H,10H2,1-4H3,(H2,18,19,21,23)/b8-6+.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2570615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).