3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid

C12H12F3NO4 — CID 24707245

IUPAC3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-6(17)9(11(19)20)16-10(18)7-2-4-8(5-3-7)12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20)
InChIKeyFBNQOOBIZHONSG-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.27
Rot. Bonds4

About 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid

3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 24707245) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID24707245
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-6(17)9(11(19)20)16-10(18)7-2-4-8(5-3-7)12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20)
InChIKeyFBNQOOBIZHONSG-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 ≤ 500291.23
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58342744
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 104965036
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
3-hydroxy-2-[[4-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 43091833
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 24707245) is 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid is CC(O)C(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is FBNQOOBIZHONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-6(17)9(11(19)20)16-10(18)7-2-4-8(5-3-7)12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid?
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 291.23 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 3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 24707245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).