[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate

C19H19BrFNO3 — CID 9388036

IUPAC[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1F)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C19H19BrFNO3/c1-12(14-6-4-3-5-7-14)11-22-18(23)13(2)25-19(24)16-9-8-15(20)10-17(16)21/h3-10,12-13H,11H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyLLKGOYFRTNEWQE-STQMWFEESA-N
MW408.27 g/mol
LogP4.05
Rot. Bonds6

About [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate

[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate (PubChem CID 9388036) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
PubChem CID9388036
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(Br)cc1F)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C19H19BrFNO3/c1-12(14-6-4-3-5-7-14)11-22-18(23)13(2)25-19(24)16-9-8-15(20)10-17(16)21/h3-10,12-13H,11H2,1-2H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyLLKGOYFRTNEWQE-STQMWFEESA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 8022066
4-bromo-2-fluoro-N-[(2R)-2-phenylpropyl]benzamide
CID 9089971
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxybenzoate
CID 7797799
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927333
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
CID 7203753
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387991
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 55541390

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate (CID 9388036) is [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate is C[C@H](OC(=O)c1ccc(Br)cc1F)C(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate?
The InChIKey is LLKGOYFRTNEWQE-STQMWFEESA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-12(14-6-4-3-5-7-14)11-22-18(23)13(2)25-19(24)16-9-8-15(20)10-17(16)21/h3-10,12-13H,11H2,1-2H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate?
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate has a molecular weight of 408.27 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9388036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).