5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid

C30H39NO4 — CID 11488414

About 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid

5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid (PubChem CID 11488414) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid
• PubChem CID: 11488414
• Molecular Formula: C30H39NO4
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.29
• IUPAC Name: 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCCCC(=O)O
• InChI: InChI=1S/C30H39NO4/c1-22(28-14-8-6-11-25(28)12-7-9-15-29(33)34)35-21-27(32)20-31-30(2,3)19-23-16-17-24-10-4-5-13-26(24)18-23/h4-6,8,10-11,13-14,16-18,22,27,31-32H,7,9,12,15,19-21H2,1-3H3,(H,33,34)/t22-,27-/m1/s1
• InChIKey: YUJCEKCNTXDAKO-AJTFRIOCSA-N
• XLogP: 5.69
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid?

The IUPAC name of 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid (CID 11488414) is 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid.

What is the SMILES notation for 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid?

The canonical SMILES for 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCCCC(=O)O.

What is the InChIKey of 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid?

The InChIKey is YUJCEKCNTXDAKO-AJTFRIOCSA-N. The full InChI is InChI=1S/C30H39NO4/c1-22(28-14-8-6-11-25(28)12-7-9-15-29(33)34)35-21-27(32)20-31-30(2,3)19-23-16-17-24-10-4-5-13-26(24)18-23/h4-6,8,10-11,13-14,16-18,22,27,31-32H,7,9,12,15,19-21H2,1-3H3,(H,33,34)/t22-,27-/m1/s1.

What are the key properties of 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid?

5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid has a molecular weight of 477.65 g/mol, XLogP of 5.69, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]pentanoic acid is sourced from PubChem (CID 11488414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).