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

C25H27NO3 — CID 159127816

IUPAC3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-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@]([2H])(O)CNC([2H])([2H])CCc2cccc(-c3cccc(C(=O)O)c3)c2)c1[2H]
InChIInChI=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-/m1/s1/i2D,6D,11D,13D2,14D,24D
InChIKeyQYYIBGLFVVXTII-PHISMPRDSA-N
MW396.54 g/mol
LogP4.62
Rot. Bonds9

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

3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid (PubChem CID 159127816) has the molecular formula C25H27NO3 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
PubChem CID159127816
Molecular FormulaC25H27NO3
Molecular Weight396.54 g/mol
Exact Mass396.24
IUPAC Name3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-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@]([2H])(O)CNC([2H])([2H])CCc2cccc(-c3cccc(C(=O)O)c3)c2)c1[2H]
InChIInChI=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-/m1/s1/i2D,6D,11D,13D2,14D,24D
InChIKeyQYYIBGLFVVXTII-PHISMPRDSA-N
XLogP4.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
3-[2,3,4,6-tetradeuterio-5-[2,2-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[2,2-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[3,3-dideuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[2,2,3,3-tetradeuterio-3-[[(2R)-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid;3-[2,3,4,6-tetradeuterio-5-[3-[[(2R)-1,1,2-trideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159095994
3-[2,3,4,6-tetradeuterio-5-[3-[[(2R)-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159096009
3-[2,3,4,6-tetradeuterio-5-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159096013
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
2,3,4,6-tetradeuterio-5-[3-[2,2,3,3-tetradeuterio-3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159127864
2,3,4,6-tetradeuterio-5-[3-[2,2-dideuterio-3-[[(2R)-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159127874
3-[2,3,4,6-tetradeuterio-5-[3-[[(2R)-1,1,2-trideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159127857
3-[2,3,4,6-tetradeuterio-5-[3-[[(2R)-1,1-dideuterio-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159127836
2,3,4,6-tetradeuterio-5-[3-[2,2-dideuterio-3-[[(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 158201545
3-(4-butylphenyl)benzoic acid
CID 2757303
3-[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122030784

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid (CID 159127816) is 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-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@]([2H])(O)CNC([2H])([2H])CCc2cccc(-c3cccc(C(=O)O)c3)c2)c1[2H].
What is the InChIKey of 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is QYYIBGLFVVXTII-PHISMPRDSA-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-/m1/s1/i2D,6D,11D,13D2,14D,24D.
What are the key properties of 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid?
3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 396.54 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 3-[3-[3,3-dideuterio-3-[[(2R)-2-deuterio-2-hydroxy-2-(2,3,4,6-tetradeuterio-5-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 159127816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).