2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid

C26H27NO2 — CID 139558218

IUPAC2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CNC(C)C(=O)O)ccc1C=Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO2/c1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-16,20,27H,17H2,1-3H3,(H,28,29)
InChIKeyZQGJNHYRQVRXSG-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.70
Rot. Bonds7

About 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid

2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (PubChem CID 139558218) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
PubChem CID139558218
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
SMILESCc1cc(CNC(C)C(=O)O)ccc1C=Cc1cccc(-c2ccccc2)c1C
InChIInChI=1S/C26H27NO2/c1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-16,20,27H,17H2,1-3H3,(H,28,29)
InChIKeyZQGJNHYRQVRXSG-UHFFFAOYSA-N
XLogP5.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid (CID 139558218) is 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is Cc1cc(CNC(C)C(=O)O)ccc1C=Cc1cccc(-c2ccccc2)c1C.
What is the InChIKey of 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
The InChIKey is ZQGJNHYRQVRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-18-16-21(17-27-20(3)26(28)29)12-13-22(18)14-15-23-10-7-11-25(19(23)2)24-8-5-4-6-9-24/h4-16,20,27H,17H2,1-3H3,(H,28,29).
What are the key properties of 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid?
2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid has a molecular weight of 385.51 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 139558218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).