3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C15H20F3NO3 — CID 139572674

IUPAC3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(C)c1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-9(2)11-6-10(4-5-12(11)15(16,17)18)7-19-14(3,8-20)13(21)22/h4-6,9,19-20H,7-8H2,1-3H3,(H,21,22)
InChIKeyQRODKGRWCNTWPQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.75
Rot. Bonds6

About 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 139572674) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID139572674
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC(C)c1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO3/c1-9(2)11-6-10(4-5-12(11)15(16,17)18)7-19-14(3,8-20)13(21)22/h4-6,9,19-20H,7-8H2,1-3H3,(H,21,22)
InChIKeyQRODKGRWCNTWPQ-UHFFFAOYSA-N
XLogP2.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
(2R)-3-hydroxy-2-methyl-2-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 147980045
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 139572674) is 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is CC(C)c1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is QRODKGRWCNTWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-9(2)11-6-10(4-5-12(11)15(16,17)18)7-19-14(3,8-20)13(21)22/h4-6,9,19-20H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 319.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 139572674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).