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

C12H14F3NO3 — CID 155160262

IUPAC(2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@@H](CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-7-4-8(2-3-9(7)12(13,14)15)5-16-10(6-17)11(18)19/h2-4,10,16-17H,5-6H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyPJEGCOXFCBOEAE-JTQLQIEISA-N
MW277.24 g/mol
LogP1.55
Rot. Bonds5

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

(2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 155160262) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID155160262
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name(2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1cc(CN[C@@H](CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-7-4-8(2-3-9(7)12(13,14)15)5-16-10(6-17)11(18)19/h2-4,10,16-17H,5-6H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyPJEGCOXFCBOEAE-JTQLQIEISA-N
XLogP1.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 155160262) is (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1cc(CN[C@@H](CO)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is PJEGCOXFCBOEAE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-7-4-8(2-3-9(7)12(13,14)15)5-16-10(6-17)11(18)19/h2-4,10,16-17H,5-6H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
(2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 155160262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).