2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid

C13H16FNO4 — CID 107013642

IUPAC2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc(F)cc1O)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-7(2)10(13(18)19)6-15-12(17)9-4-3-8(14)5-11(9)16/h3-5,7,10,16H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyLUVAXCSKPFIGIB-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.62
Rot. Bonds5

About 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid

2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 107013642) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID107013642
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc(F)cc1O)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-7(2)10(13(18)19)6-15-12(17)9-4-3-8(14)5-11(9)16/h3-5,7,10,16H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyLUVAXCSKPFIGIB-UHFFFAOYSA-N
XLogP1.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220450
4-fluoro-2-hydroxy-N-(2-phenylpropyl)benzamide
CID 103829491
4-fluoro-2-hydroxy-N-(2-methoxypropyl)benzamide
CID 102737733
4-fluoro-2-hydroxy-N-(2-hydroxy-4,4-dimethylpentyl)benzamide
CID 103830009
N-(2-ethoxypropyl)-4-fluoro-2-hydroxybenzamide
CID 113304594
4-fluoro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)benzamide
CID 103829637
4-fluoro-2-hydroxy-N-(4-methylpentyl)benzamide
CID 103829717
4-fluoro-2-hydroxy-N-[3-(2-methylpropanoylamino)propyl]benzamide
CID 86814360
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(3,3-dimethylbutyl)-4-fluoro-2-hydroxybenzamide
CID 113304540
N-(4-bromo-2-ethylbutyl)-4-fluoro-2-hydroxybenzamide
CID 107016911
3-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62675482

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid (CID 107013642) is 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1ccc(F)cc1O)C(=O)O.
What is the InChIKey of 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is LUVAXCSKPFIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-7(2)10(13(18)19)6-15-12(17)9-4-3-8(14)5-11(9)16/h3-5,7,10,16H,6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 107013642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).