2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid

C12H12F3NO4 — CID 66171794

IUPAC2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCC(O)(CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-11(20,10(18)19)6-16-9(17)7-3-2-4-8(5-7)12(13,14)15/h2-5,20H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQGPPLGKONGGMCL-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.27
Rot. Bonds4

About 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid

2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 66171794) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID66171794
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCC(O)(CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-11(20,10(18)19)6-16-9(17)7-3-2-4-8(5-7)12(13,14)15/h2-5,20H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQGPPLGKONGGMCL-UHFFFAOYSA-N
XLogP1.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012
N-(3-hydroxy-3-methylbutyl)-3-(trifluoromethyl)benzamide
CID 91445268
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
N-[(2S)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-(trifluoromethyl)benzamide
CID 99872611
3-amino-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119771428
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
3-[(3,5-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172560
N-[(2R)-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 8912081

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 66171794) is 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid is CC(O)(CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is QGPPLGKONGGMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-11(20,10(18)19)6-16-9(17)7-3-2-4-8(5-7)12(13,14)15/h2-5,20H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid?
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 291.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 66171794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).