[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C24H29NO5 — CID 7787954

About [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7787954) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 7787954
• Molecular Formula: C24H29NO5
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.20
• IUPAC Name: [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C24H29NO5/c1-17(10-11-19-8-6-5-7-9-19)25-24(27)18(2)30-23(26)15-13-20-12-14-21(28-3)16-22(20)29-4/h5-9,12-18H,10-11H2,1-4H3,(H,25,27)/b15-13+/t17-,18+/m0/s1
• InChIKey: CWLZLGUGHVMGNG-XDZIBMCESA-N
• XLogP: 3.79
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	3.79
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-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 7787954) is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)c(OC)c1.

What is the InChIKey of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is CWLZLGUGHVMGNG-XDZIBMCESA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(10-11-19-8-6-5-7-9-19)25-24(27)18(2)30-23(26)15-13-20-12-14-21(28-3)16-22(20)29-4/h5-9,12-18H,10-11H2,1-4H3,(H,25,27)/b15-13+/t17-,18+/m0/s1.

What are the key properties of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7787954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).