(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C27H26F3NO3 — CID 147980045

IUPAC(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(/C=C/c2cc(CN[C@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m1/s1
InChIKeyITARRJJJADSSAW-WUZNFDRSSA-N
MW469.50 g/mol
LogP5.78
Rot. Bonds8

About (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 147980045) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID147980045
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Name(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1c(/C=C/c2cc(CN[C@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m1/s1
InChIKeyITARRJJJADSSAW-WUZNFDRSSA-N
XLogP5.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
(2S)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980044
2-[[3-[2-(2-Methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149456471
2-[[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 149621262
3-hydroxy-2-(hydroxymethyl)-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 149838076
3-Hydroxy-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 150111980
2-[[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 151394079
2-[[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 151979180
(2S)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 152016073
(2R)-2-[[3-[(E)-2-(2-fluoro-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 152016074
3-Hydroxy-2-methyl-2-[[3-[2-(2-methyl-3-phenylphenyl)ethyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 152226949
2-[[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 152275582

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 147980045) is (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1c(/C=C/c2cc(CN[C@](C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is ITARRJJJADSSAW-WUZNFDRSSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-18-20(9-6-10-23(18)21-7-4-3-5-8-21)12-13-22-15-19(11-14-24(22)27(28,29)30)16-31-26(2,17-32)25(33)34/h3-15,31-32H,16-17H2,1-2H3,(H,33,34)/b13-12+/t26-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 469.50 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 147980045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).