4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid

C29H33N3O4 — CID 69399178

About 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid

4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69399178) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 69399178
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
• SMILES: C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(C)C1CCN(Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C29H33N3O4/c1-21(28(33)30-24-12-14-27(15-13-24)36-26-6-4-3-5-7-26)31(2)25-16-18-32(19-17-25)20-22-8-10-23(11-9-22)29(34)35/h3-15,21,25H,16-20H2,1-2H3,(H,30,33)(H,34,35)/t21-/m0/s1
• InChIKey: GWHXQXYHLNBUAZ-NRFANRHFSA-N
• XLogP: 5.10
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid (CID 69399178) is 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid is C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(C)C1CCN(Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid?

The InChIKey is GWHXQXYHLNBUAZ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-21(28(33)30-24-12-14-27(15-13-24)36-26-6-4-3-5-7-26)31(2)25-16-18-32(19-17-25)20-22-8-10-23(11-9-22)29(34)35/h3-15,21,25H,16-20H2,1-2H3,(H,30,33)(H,34,35)/t21-/m0/s1.

What are the key properties of 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid?

4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69399178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).