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

C13H16F3NO3 — CID 138632550

IUPAC3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1cc(CNC(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)
InChIKeyNIWNLZHAIWPRJN-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.94
Rot. Bonds5

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

3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 138632550) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID138632550
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCc1cc(CNC(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)
InChIKeyNIWNLZHAIWPRJN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 138632550) is 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is Cc1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is NIWNLZHAIWPRJN-UHFFFAOYSA-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).
What are the key properties of 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
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 3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 138632550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).