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

C27H30N2O4 — CID 22461705

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

3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid (PubChem CID 22461705) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
• PubChem CID: 22461705
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
• SMILES: CC(C)(Cc1ccc2ccccc2c1)NCC(O)COc1cc(CCC(=O)O)ccc1C#N
• InChI: InChI=1S/C27H30N2O4/c1-27(2,15-20-8-10-21-5-3-4-6-22(21)13-20)29-17-24(30)18-33-25-14-19(9-12-26(31)32)7-11-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32)
• InChIKey: YTSPJXPYPVTZFE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid (CID 22461705) is 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid is CC(C)(Cc1ccc2ccccc2c1)NCC(O)COc1cc(CCC(=O)O)ccc1C#N.

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

The InChIKey is YTSPJXPYPVTZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-27(2,15-20-8-10-21-5-3-4-6-22(21)13-20)29-17-24(30)18-33-25-14-19(9-12-26(31)32)7-11-23(25)16-28/h3-8,10-11,13-14,24,29-30H,9,12,15,17-18H2,1-2H3,(H,31,32).

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

3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid has a molecular weight of 446.55 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 22461705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).