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

C25H27NO3 — CID 159127864

IUPAC2,3,4,6-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
SMILES[2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cccc(CC([2H])([2H])C([2H])([2H])NC([2H])([2H])[C@H](O)c3c([2H])c([2H])c([2H])c(C)c3[2H])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-/m0/s1/i2D,4D,5D2,6D,10D,11D,12D,13D2,14D,16D,17D2
InChIKeyQYYIBGLFVVXTII-WHFMHHBLSA-N
MW403.58 g/mol
LogP4.62
Rot. Bonds9

About 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

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 (PubChem CID 159127864) has the molecular formula C25H27NO3 and a molecular weight of 403.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,4,6-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
PubChem CID159127864
Molecular FormulaC25H27NO3
Molecular Weight403.58 g/mol
Exact Mass403.29
IUPAC Name2,3,4,6-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
SMILES[2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cccc(CC([2H])([2H])C([2H])([2H])NC([2H])([2H])[C@H](O)c3c([2H])c([2H])c([2H])c(C)c3[2H])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-/m0/s1/i2D,4D,5D2,6D,10D,11D,12D,13D2,14D,16D,17D2
InChIKeyQYYIBGLFVVXTII-WHFMHHBLSA-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 ≤ 500403.58
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
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-[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
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-(3-methylphenyl)ethyl]amino]propyl]phenyl]benzoic acid
CID 159127836
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
2-(2-amino-5-deuterio-1,3-thiazol-4-yl)-2,2-dideuterio-N-[4-[(5S)-2,2,4,4-tetradeuterio-5-hydroxy-5-(2,3,4,6-tetradeuterio-5-methylphenyl)pentyl]phenyl]acetamide
CID 159520268
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(C(=O)O)c([2H])c(-c2cccc(CC([2H])([2H])C([2H])([2H])NC([2H])([2H])[C@H](O)c3c([2H])c([2H])c([2H])c(C)c3[2H])c2)c1[2H].
What is the InChIKey of 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?
The InChIKey is QYYIBGLFVVXTII-WHFMHHBLSA-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,4D,5D2,6D,10D,11D,12D,13D2,14D,16D,17D2.
What are the key properties of 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?
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 has a molecular weight of 403.58 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-[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 is sourced from PubChem (CID 159127864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).