3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid

C25H32ClFN2O4 — CID 16657338

About 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid

3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid (PubChem CID 16657338) has the molecular formula C25H32ClFN2O4 and a molecular weight of 478.99 g/mol. Its IUPAC name is 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
• PubChem CID: 16657338
• Molecular Formula: C25H32ClFN2O4
• Molecular Weight: 478.99 g/mol
• Exact Mass: 478.20
• IUPAC Name: 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
• SMILES: C[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1CCC(=O)O
• InChI: InChI=1S/C25H32ClFN2O4/c1-25(32,17-33-23-8-7-21(27)14-19(23)4-9-24(30)31)16-28-22-10-12-29(13-11-22)15-18-2-5-20(26)6-3-18/h2-3,5-8,14,22,28,32H,4,9-13,15-17H2,1H3,(H,30,31)/t25-/m0/s1
• InChIKey: LADKWCZAJYXJGR-VWLOTQADSA-N
• XLogP: 3.88
• TPSA: 82.03 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	478.99
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid?

The IUPAC name of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid (CID 16657338) is 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid?

The canonical SMILES for 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid is C[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1CCC(=O)O.

What is the InChIKey of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid?

The InChIKey is LADKWCZAJYXJGR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32ClFN2O4/c1-25(32,17-33-23-8-7-21(27)14-19(23)4-9-24(30)31)16-28-22-10-12-29(13-11-22)15-18-2-5-20(26)6-3-18/h2-3,5-8,14,22,28,32H,4,9-13,15-17H2,1H3,(H,30,31)/t25-/m0/s1.

What are the key properties of 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid?

3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid has a molecular weight of 478.99 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 16657338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).