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

C13H16F3NO3 — CID 155159626

IUPAC(2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@](C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-8-5-9(3-4-10(8)13(14,15)16)6-17-12(2,7-18)11(19)20/h3-5,17-18H,6-7H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyNIWNLZHAIWPRJN-GFCCVEGCSA-N
MW291.27 g/mol
LogP1.94
Rot. Bonds5

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

(2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 155159626) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID155159626
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name(2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@](C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-8-5-9(3-4-10(8)13(14,15)16)6-17-12(2,7-18)11(19)20/h3-5,17-18H,6-7H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyNIWNLZHAIWPRJN-GFCCVEGCSA-N
XLogP1.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(benzylamino)-3-hydroxypropanoic acid
CID 853606
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 155159626) is (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1cc(CN[C@](C)(CO)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is NIWNLZHAIWPRJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8-5-9(3-4-10(8)13(14,15)16)6-17-12(2,7-18)11(19)20/h3-5,17-18H,6-7H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.94, 5 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-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 155159626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).