3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid

C26H31NO4 — CID 44541354

About 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid

3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid (PubChem CID 44541354) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 44541354
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
• SMILES: CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1
• InChI: InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1
• InChIKey: PPLVDBKGJPKXLH-HSZRJFAPSA-N
• XLogP: 4.21
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid (CID 44541354) is 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid is CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1.

What is the InChIKey of 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid?

The InChIKey is PPLVDBKGJPKXLH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31NO4/c1-26(2,16-20-7-11-21-5-3-4-6-22(21)15-20)27-17-23(28)18-31-24-12-8-19(9-13-24)10-14-25(29)30/h3-9,11-13,15,23,27-28H,10,14,16-18H2,1-2H3,(H,29,30)/t23-/m1/s1.

What are the key properties of 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid?

3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 44541354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).