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

C25H32ClFN2O4 — CID 16657338

IUPAC3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1CCC(=O)O
InChIInChI=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
InChIKeyLADKWCZAJYXJGR-VWLOTQADSA-N
MW478.99 g/mol
LogP3.88
Rot. Bonds11

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 Name3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
PubChem CID16657338
Molecular FormulaC25H32ClFN2O4
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC Name3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]propanoic acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1CCC(=O)O
InChIInChI=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
InChIKeyLADKWCZAJYXJGR-VWLOTQADSA-N
XLogP3.88
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).