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

C25H27NO3 — CID 159127830

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

2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 159127830) has the molecular formula C25H27NO3 and a molecular weight of 397.54 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
• PubChem CID: 159127830
• Molecular Formula: C25H27NO3
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.25
• IUPAC Name: 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
• SMILES: [2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cccc(CCC([2H])([2H])NC([2H])([2H])[C@H](O)c3cccc(C)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/i4D,10D,12D,13D2,16D,17D2
• InChIKey: QYYIBGLFVVXTII-UYOHJGNTSA-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	397.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid (CID 159127830) is 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid.

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

The canonical SMILES for 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid is [2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cccc(CCC([2H])([2H])NC([2H])([2H])[C@H](O)c3cccc(C)c3)c2)c1[2H].

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

The InChIKey is QYYIBGLFVVXTII-UYOHJGNTSA-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/i4D,10D,12D,13D2,16D,17D2.

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

2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 397.54 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 2,3,4,6-tetradeuterio-5-[3-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 159127830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).