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

C12H12F3NO4 — CID 16776421

IUPAC3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-6(17)9(11(19)20)16-10(18)7-4-2-3-5-8(7)12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20)
InChIKeyKZRZVSDJALRYKH-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.27
Rot. Bonds4

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

3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 16776421) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID16776421
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-6(17)9(11(19)20)16-10(18)7-4-2-3-5-8(7)12(13,14)15/h2-6,9,17H,1H3,(H,16,18)(H,19,20)
InChIKeyKZRZVSDJALRYKH-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

(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 104965036
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 82364502
2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 81453778
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
(2S,3R)-2-[[2-[acetyl(methyl)amino]benzoyl]amino]-3-hydroxybutanoic acid
CID 104964612

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 16776421) is 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid is CC(O)C(NC(=O)c1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is KZRZVSDJALRYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-6(17)9(11(19)20)16-10(18)7-4-2-3-5-8(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-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid?
3-hydroxy-2-[[2-(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-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 16776421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).