3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid

C34H43NO4 — CID 11606197

About 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid (PubChem CID 11606197) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
• PubChem CID: 11606197
• Molecular Formula: C34H43NO4
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.32
• IUPAC Name: 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCCC(Oc1cc(C)c(-c2ccc(C(C)C)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C34H43NO4/c1-6-7-8-9-10-31(27-13-17-29(18-14-27)34(38)35-20-19-32(36)37)39-30-21-24(4)33(25(5)22-30)28-15-11-26(12-16-28)23(2)3/h11-18,21-23,31H,6-10,19-20H2,1-5H3,(H,35,38)(H,36,37)
• InChIKey: VMVYXTHWQQUOPC-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid (CID 11606197) is 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid is CCCCCCC(Oc1cc(C)c(-c2ccc(C(C)C)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid?

The InChIKey is VMVYXTHWQQUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO4/c1-6-7-8-9-10-31(27-13-17-29(18-14-27)34(38)35-20-19-32(36)37)39-30-21-24(4)33(25(5)22-30)28-15-11-26(12-16-28)23(2)3/h11-18,21-23,31H,6-10,19-20H2,1-5H3,(H,35,38)(H,36,37).

What are the key properties of 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid has a molecular weight of 529.72 g/mol, XLogP of 8.39, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11606197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).