2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H13BrFNO5 — CID 107949455

IUPAC2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cccc(Br)c1F)C(=O)O
InChIInChI=1S/C13H13BrFNO5/c1-21-10(17)6-5-9(13(19)20)16-12(18)7-3-2-4-8(14)11(7)15/h2-4,9H,5-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyASXCLAOKQGIJKX-UHFFFAOYSA-N
MW362.15 g/mol
LogP1.72
Rot. Bonds6

About 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107949455) has the molecular formula C13H13BrFNO5 and a molecular weight of 362.15 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107949455
Molecular FormulaC13H13BrFNO5
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cccc(Br)c1F)C(=O)O
InChIInChI=1S/C13H13BrFNO5/c1-21-10(17)6-5-9(13(19)20)16-12(18)7-3-2-4-8(14)11(7)15/h2-4,9H,5-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyASXCLAOKQGIJKX-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2R)-5-methoxy-5-oxo-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107820528

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107949455) is 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1cccc(Br)c1F)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is ASXCLAOKQGIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO5/c1-21-10(17)6-5-9(13(19)20)16-12(18)7-3-2-4-8(14)11(7)15/h2-4,9H,5-6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 362.15 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107949455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).