2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid

C13H15BrFNO3 — CID 79806832

IUPAC2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-3-13(4-2,12(18)19)16-11(17)9-7-8(15)5-6-10(9)14/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYPUNAUULKGYLSV-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.96
Rot. Bonds5

About 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid

2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid (PubChem CID 79806832) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
PubChem CID79806832
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H15BrFNO3/c1-3-13(4-2,12(18)19)16-11(17)9-7-8(15)5-6-10(9)14/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYPUNAUULKGYLSV-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 61262982
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
2-bromo-5-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 14002103
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
CID 61120812
2-bromo-N-(2,2-dimethylbutyl)-5-fluorobenzamide
CID 103461894
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150
2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79807166
ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid (CID 79806832) is 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
The InChIKey is YPUNAUULKGYLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-3-13(4-2,12(18)19)16-11(17)9-7-8(15)5-6-10(9)14/h5-7H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).