(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid

C13H14F3NO3 — CID 30048340

IUPAC(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(2)10(12(19)20)17-11(18)8-5-3-4-6-9(8)13(14,15)16/h3-7,10H,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyAYIRDCWKVCWZOU-SNVBAGLBSA-N
MW289.25 g/mol
LogP2.54
Rot. Bonds4

About (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid

(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 30048340) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID30048340
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(2)10(12(19)20)17-11(18)8-5-3-4-6-9(8)13(14,15)16/h3-7,10H,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyAYIRDCWKVCWZOU-SNVBAGLBSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
N-(1-thiophen-2-ylethyl)-2-(trifluoromethyl)benzamide
CID 17475338
2-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-methylbutanoic acid
CID 3252927
N'-(3-methylbutanoyl)-2-(trifluoromethyl)benzohydrazide
CID 39951306
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethyl)benzamide
CID 40548744
N-[1-(5-methylfuran-2-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51187726
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 87371343

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 30048340) is (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is AYIRDCWKVCWZOU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7(2)10(12(19)20)17-11(18)8-5-3-4-6-9(8)13(14,15)16/h3-7,10H,1-2H3,(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 30048340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).