(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid

C26H20BrFN2O3 — CID 162679816

IUPAC(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@](F)(C(=O)O)c1ccccc1
InChIInChI=1S/C26H20BrFN2O3/c1-16-22(24(31)29-15-26(28,25(32)33)18-10-6-3-7-11-18)20-14-19(27)12-13-21(20)30-23(16)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKeyIUIMLVHWHIDFJS-SANMLTNESA-N
MW507.36 g/mol
LogP5.65
Rot. Bonds6

About (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid

(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid (PubChem CID 162679816) has the molecular formula C26H20BrFN2O3 and a molecular weight of 507.36 g/mol. Its IUPAC name is (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
PubChem CID162679816
Molecular FormulaC26H20BrFN2O3
Molecular Weight507.36 g/mol
Exact Mass506.06
IUPAC Name(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@](F)(C(=O)O)c1ccccc1
InChIInChI=1S/C26H20BrFN2O3/c1-16-22(24(31)29-15-26(28,25(32)33)18-10-6-3-7-11-18)20-14-19(27)12-13-21(20)30-23(16)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKeyIUIMLVHWHIDFJS-SANMLTNESA-N
XLogP5.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
The IUPAC name of (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid (CID 162679816) is (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
The canonical SMILES for (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@](F)(C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
The InChIKey is IUIMLVHWHIDFJS-SANMLTNESA-N. The full InChI is InChI=1S/C26H20BrFN2O3/c1-16-22(24(31)29-15-26(28,25(32)33)18-10-6-3-7-11-18)20-14-19(27)12-13-21(20)30-23(16)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,29,31)(H,32,33)/t26-/m0/s1.
What are the key properties of (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid?
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid has a molecular weight of 507.36 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid is sourced from PubChem (CID 162679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).