(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid

C28H31NO4 — CID 138632492

About (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid

(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid (PubChem CID 138632492) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 138632492
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
• SMILES: COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNC[C@@H](C)C(=O)O
• InChI: InChI=1S/C28H31NO4/c1-19(28(30)31)17-29-18-25-26(32-3)15-21(16-27(25)33-4)13-14-22-11-8-12-24(20(22)2)23-9-6-5-7-10-23/h5-16,19,29H,17-18H2,1-4H3,(H,30,31)/b14-13+/t19-/m1/s1
• InChIKey: UZXVUGLTDKDQIH-JKIKYLSZSA-N
• XLogP: 5.66
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid?

The IUPAC name of (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid (CID 138632492) is (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid.

What is the SMILES notation for (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid?

The canonical SMILES for (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNC[C@@H](C)C(=O)O.

What is the InChIKey of (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid?

The InChIKey is UZXVUGLTDKDQIH-JKIKYLSZSA-N. The full InChI is InChI=1S/C28H31NO4/c1-19(28(30)31)17-29-18-25-26(32-3)15-21(16-27(25)33-4)13-14-22-11-8-12-24(20(22)2)23-9-6-5-7-10-23/h5-16,19,29H,17-18H2,1-4H3,(H,30,31)/b14-13+/t19-/m1/s1.

What are the key properties of (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid?

(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 445.56 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 138632492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).