2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid

C12H10BrFN2O2 — CID 146566823

IUPAC2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid
SMILESNC(Cc1c(F)cc(Br)c2ncccc12)C(=O)O
InChIInChI=1S/C12H10BrFN2O2/c13-8-5-9(14)7(4-10(15)12(17)18)6-2-1-3-16-11(6)8/h1-3,5,10H,4,15H2,(H,17,18)
InChIKeyLIADITOGGLFRKM-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.09
Rot. Bonds3

About 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid

2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid (PubChem CID 146566823) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid
PubChem CID146566823
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid
SMILESNC(Cc1c(F)cc(Br)c2ncccc12)C(=O)O
InChIInChI=1S/C12H10BrFN2O2/c13-8-5-9(14)7(4-10(15)12(17)18)6-2-1-3-16-11(6)8/h1-3,5,10H,4,15H2,(H,17,18)
InChIKeyLIADITOGGLFRKM-UHFFFAOYSA-N
XLogP2.09
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(8-bromo-7-fluoroquinolin-5-yl)propanoic acid;dihydrochloride
CID 146566758
8-bromo-6-fluoroquinoline-5-carboxamide
CID 177323704
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-amino-3-(8-hydroxyquinolin-5-yl)propanoic acid;dihydrochloride
CID 154727412
2-amino-3-(8-bromo-3-fluoroquinolin-5-yl)propanoic acid
CID 146566840
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 117471347
5-bromo-8-fluoroquinoline-7-carboxylic acid
CID 171366048
(2R)-2-amino-3-(2-bromo-6-hydroxyphenyl)propanoic acid
CID 96589023
2-amino-3-[2-(difluoromethyl)-3-pyridinyl]propanoic acid
CID 84681612
2-(5,7-dibromoquinolin-8-yl)ethyl methyl carbonate
CID 21069694
2-amino-3-furo[2,3-b]pyridin-3-ylpropanoic acid
CID 84778964

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid (CID 146566823) is 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid is NC(Cc1c(F)cc(Br)c2ncccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid?
The InChIKey is LIADITOGGLFRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c13-8-5-9(14)7(4-10(15)12(17)18)6-2-1-3-16-11(6)8/h1-3,5,10H,4,15H2,(H,17,18).
What are the key properties of 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid?
2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid has a molecular weight of 313.13 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(8-bromo-6-fluoroquinolin-5-yl)propanoic acid is sourced from PubChem (CID 146566823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).