3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid

C25H27NO3 — CID 159127869

About 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid

3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 159127869) has the molecular formula C25H27NO3 and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
• PubChem CID: 159127869
• Molecular Formula: C25H27NO3
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.24
• IUPAC Name: 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
• SMILES: [2H]c1c([2H])c(C)c([2H])c([C@@H](O)C([2H])([2H])NCCCc2cccc(-c3cccc(C(=O)O)c3)c2)c1[2H]
• InChI: InChI=1S/C25H27NO3/c1-18-6-2-11-22(14-18)24(27)17-26-13-5-8-19-7-3-9-20(15-19)21-10-4-12-23(16-21)25(28)29/h2-4,6-7,9-12,14-16,24,26-27H,5,8,13,17H2,1H3,(H,28,29)/t24-/m0/s1/i2D,6D,11D,14D,17D2
• InChIKey: QYYIBGLFVVXTII-SZLZZEIMSA-N
• XLogP: 4.62
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid (CID 159127869) is 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid is [2H]c1c([2H])c(C)c([2H])c([C@@H](O)C([2H])([2H])NCCCc2cccc(-c3cccc(C(=O)O)c3)c2)c1[2H].

What is the InChIKey of 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?

The InChIKey is QYYIBGLFVVXTII-SZLZZEIMSA-N. The full InChI is InChI=1S/C25H27NO3/c1-18-6-2-11-22(14-18)24(27)17-26-13-5-8-19-7-3-9-20(15-19)21-10-4-12-23(16-21)25(28)29/h2-4,6-7,9-12,14-16,24,26-27H,5,8,13,17H2,1H3,(H,28,29)/t24-/m0/s1/i2D,6D,11D,14D,17D2.

What are the key properties of 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?

3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 395.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 159127869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).