2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid

C11H10F3NO4 — CID 114006336

IUPAC2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3NO4/c12-6-3-5(4-7(13)9(6)14)10(17)15-2-1-8(16)11(18)19/h3-4,8,16H,1-2H2,(H,15,17)(H,18,19)
InChIKeyKBKNDSUCMKMLDI-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.67
Rot. Bonds5

About 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid

2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid (PubChem CID 114006336) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
PubChem CID114006336
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3NO4/c12-6-3-5(4-7(13)9(6)14)10(17)15-2-1-8(16)11(18)19/h3-4,8,16H,1-2H2,(H,15,17)(H,18,19)
InChIKeyKBKNDSUCMKMLDI-UHFFFAOYSA-N
XLogP0.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(3,5-dichlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107834723
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
4-[(3,5-dimethoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107832382
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832772
4-[(4-carbamoylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832721
(2S)-2-hydroxy-4-(pyridine-4-carbonylamino)butanoic acid
CID 107834157
4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832609
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 114006664
3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175919

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid (CID 114006336) is 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid is O=C(NCCC(O)C(=O)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is KBKNDSUCMKMLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c12-6-3-5(4-7(13)9(6)14)10(17)15-2-1-8(16)11(18)19/h3-4,8,16H,1-2H2,(H,15,17)(H,18,19).
What are the key properties of 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid?
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 277.20 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 114006336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).