[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate

C18H18BrNO4 — CID 42975577

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-11(13-6-4-3-5-7-13)20-17(22)12(2)24-18(23)15-10-14(19)8-9-16(15)21/h3-12,21H,1-2H3,(H,20,22)
InChIKeyWGILXBRFTLFHPB-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.58
Rot. Bonds5

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 42975577) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID42975577
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-11(13-6-4-3-5-7-13)20-17(22)12(2)24-18(23)15-10-14(19)8-9-16(15)21/h3-12,21H,1-2H3,(H,20,22)
InChIKeyWGILXBRFTLFHPB-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 8022066
[(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
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl] 2-methyl-5-[(2-methylphenyl)sulfamoyl]benzoate
CID 25331633
5-bromo-N-[1-(4-chlorophenyl)ethyl]-2-hydroxybenzamide
CID 103600185
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
CID 9388036

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate (CID 42975577) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate is CC(OC(=O)c1cc(Br)ccc1O)C(=O)NC(C)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is WGILXBRFTLFHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11(13-6-4-3-5-7-13)20-17(22)12(2)24-18(23)15-10-14(19)8-9-16(15)21/h3-12,21H,1-2H3,(H,20,22).
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 392.25 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 42975577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).