[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate

C19H20BrNO4 — CID 8022066

IUPAC[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-12(14-6-4-3-5-7-14)11-21-18(23)13(2)25-19(24)16-10-15(20)8-9-17(16)22/h3-10,12-13,22H,11H2,1-2H3,(H,21,23)/t12-,13+/m0/s1
InChIKeyYWSXQELLSCCEMD-QWHCGFSZSA-N
MW406.28 g/mol
LogP3.62
Rot. Bonds6

About [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 8022066) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID8022066
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-12(14-6-4-3-5-7-14)11-21-18(23)13(2)25-19(24)16-10-15(20)8-9-17(16)22/h3-10,12-13,22H,11H2,1-2H3,(H,21,23)/t12-,13+/m0/s1
InChIKeyYWSXQELLSCCEMD-QWHCGFSZSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxybenzoate
CID 7797799
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
CID 9388036
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 42975577
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[(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
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958783
4-bromo-2-fluoro-N-[(2R)-2-phenylpropyl]benzamide
CID 9089971

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate (CID 8022066) is [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate is C[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is YWSXQELLSCCEMD-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-12(14-6-4-3-5-7-14)11-21-18(23)13(2)25-19(24)16-10-15(20)8-9-17(16)22/h3-10,12-13,22H,11H2,1-2H3,(H,21,23)/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate?
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 406.28 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 8022066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).