4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

C12H13BrFNO4 — CID 66001744

IUPAC4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(Br)c(F)c1)CC(=O)O
InChIInChI=1S/C12H13BrFNO4/c1-12(19,5-10(16)17)6-15-11(18)7-2-3-8(13)9(14)4-7/h2-4,19H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyNYZZBWIPXVQTMN-UHFFFAOYSA-N
MW334.14 g/mol
LogP1.54
Rot. Bonds5

About 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001744) has the molecular formula C12H13BrFNO4 and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001744
Molecular FormulaC12H13BrFNO4
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(Br)c(F)c1)CC(=O)O
InChIInChI=1S/C12H13BrFNO4/c1-12(19,5-10(16)17)6-15-11(18)7-2-3-8(13)9(14)4-7/h2-4,19H,5-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyNYZZBWIPXVQTMN-UHFFFAOYSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
CID 103840192
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 114103303
4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486
methyl 2-[(4-bromo-3-fluorobenzoyl)amino]acetate
CID 47421773
4-bromo-3-fluoro-N-(2-oxopropyl)benzamide
CID 64996616
3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
3-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103707610
3,4-difluoro-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95367981
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
4-bromo-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030765

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 66001744) is 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1ccc(Br)c(F)c1)CC(=O)O.
What is the InChIKey of 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is NYZZBWIPXVQTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4/c1-12(19,5-10(16)17)6-15-11(18)7-2-3-8(13)9(14)4-7/h2-4,19H,5-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 334.14 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).