[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C22H22N2O5 — CID 7486332

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@@H](C(=O)NC(=O)NC)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O5/c1-3-15-28-18-12-9-16(10-13-18)11-14-19(25)29-20(17-7-5-4-6-8-17)21(26)24-22(27)23-2/h3-14,20H,1,15H2,2H3,(H2,23,24,26,27)/b14-11+/t20-/m1/s1
InChIKeyDEGDWVXXHXXBAK-RDPWEWGOSA-N
MW394.43 g/mol
LogP3.00
Rot. Bonds8

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 7486332) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID7486332
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)O[C@@H](C(=O)NC(=O)NC)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O5/c1-3-15-28-18-12-9-16(10-13-18)11-14-19(25)29-20(17-7-5-4-6-8-17)21(26)24-22(27)23-2/h3-14,20H,1,15H2,2H3,(H2,23,24,26,27)/b14-11+/t20-/m1/s1
InChIKeyDEGDWVXXHXXBAK-RDPWEWGOSA-N
XLogP3.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187582
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665269
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668955
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550178
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786166
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601135
(E)-N-[(2R)-2-phenylpropyl]-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9301543
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486148
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethylphenoxy)acetate
CID 7845033
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenoxy)propanoate
CID 9139594
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 7486332) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)O[C@@H](C(=O)NC(=O)NC)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is DEGDWVXXHXXBAK-RDPWEWGOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-15-28-18-12-9-16(10-13-18)11-14-19(25)29-20(17-7-5-4-6-8-17)21(26)24-22(27)23-2/h3-14,20H,1,15H2,2H3,(H2,23,24,26,27)/b14-11+/t20-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7486332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).