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

C20H20N2O4 — CID 7187582

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)/C=C/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-14-8-10-15(11-9-14)12-13-17(23)26-18(16-6-4-3-5-7-16)19(24)22-20(25)21-2/h3-13,18H,1-2H3,(H2,21,22,24,25)/b13-12+/t18-/m1/s1
InChIKeyMBOWJMZKWFWBSL-QFQMRYFISA-N
MW352.39 g/mol
LogP2.75
Rot. Bonds5

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

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7187582) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID7187582
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)/C=C/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-14-8-10-15(11-9-14)12-13-17(23)26-18(16-6-4-3-5-7-16)19(24)22-20(25)21-2/h3-13,18H,1-2H3,(H2,21,22,24,25)/b13-12+/t18-/m1/s1
InChIKeyMBOWJMZKWFWBSL-QFQMRYFISA-N
XLogP2.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486332
[(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
[(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-fluorophenyl)prop-2-enoate
CID 7786166
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860792
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenoxy)propanoate
CID 9139594
[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 7187582) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate is CNC(=O)NC(=O)[C@H](OC(=O)/C=C/c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is MBOWJMZKWFWBSL-QFQMRYFISA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-8-10-15(11-9-14)12-13-17(23)26-18(16-6-4-3-5-7-16)19(24)22-20(25)21-2/h3-13,18H,1-2H3,(H2,21,22,24,25)/b13-12+/t18-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7187582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).