4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

C38H44N2O8 — CID 167159905

About 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 167159905) has the molecular formula C38H44N2O8 and a molecular weight of 656.78 g/mol. Its IUPAC name is 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• PubChem CID: 167159905
• Molecular Formula: C38H44N2O8
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.31
• IUPAC Name: 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(-c2ccc(OCCNCC(O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNCC(O)CC(=O)O)cc2)c1C
• InChI: InChI=1S/C38H44N2O8/c1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46/h3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46)
• InChIKey: MDACAWPTMMBJML-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (CID 167159905) is 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is Cc1c(-c2ccc(OCCNCC(O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNCC(O)CC(=O)O)cc2)c1C.

What is the InChIKey of 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

The InChIKey is MDACAWPTMMBJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O8/c1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46/h3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46).

What are the key properties of 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?

4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 656.78 g/mol, XLogP of 4.91, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 167159905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).