[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C21H22N2O6 — CID 7668955

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H22N2O6/c1-22-21(26)23-20(25)19(15-7-5-4-6-8-15)29-18(24)12-10-14-9-11-16(27-2)17(13-14)28-3/h4-13,19H,1-3H3,(H2,22,23,25,26)/b12-10+/t19-/m0/s1
InChIKeyHNCVFPLDELYCDG-RDELFYGPSA-N
MW398.42 g/mol
LogP2.46
Rot. Bonds7

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7668955) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7668955
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H22N2O6/c1-22-21(26)23-20(25)19(15-7-5-4-6-8-15)29-18(24)12-10-14-9-11-16(27-2)17(13-14)28-3/h4-13,19H,1-3H3,(H2,22,23,25,26)/b12-10+/t19-/m0/s1
InChIKeyHNCVFPLDELYCDG-RDELFYGPSA-N
XLogP2.46
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665269
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187582
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786166
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346253
[(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-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486332
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9418321
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6242494
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2346573

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7668955) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HNCVFPLDELYCDG-RDELFYGPSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-22-21(26)23-20(25)19(15-7-5-4-6-8-15)29-18(24)12-10-14-9-11-16(27-2)17(13-14)28-3/h4-13,19H,1-3H3,(H2,22,23,25,26)/b12-10+/t19-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 398.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7668955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).