[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C₂₂H₂₅NO₅ — CID 8665644

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665644) has the molecular formula C₂₂H₂₅NO₅ and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 8665644
• Molecular Formula: C₂₂H₂₅NO₅
• Molecular Weight: 383.44 g/mol
• Exact Mass: 383.17
• IUPAC Name: [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCc2ccccc2)cc(OC)c1
• InChI: InChI=1S/C22H25NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h4-10,13-16H,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1
• InChIKey: HQOKJBCIFFNDJI-ZNFPLGDCSA-N
• XLogP: 3.01
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.44
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665644) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCc2ccccc2)cc(OC)c1.

What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is HQOKJBCIFFNDJI-ZNFPLGDCSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h4-10,13-16H,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8665644 — identifiers, structure, computed properties (public domain)

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