[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate

C16H14BrNO4 — CID 7365616

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14BrNO4/c1-10(15(20)18-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)19/h2-10,19H,1H3,(H,18,20)/t10-/m1/s1
InChIKeyCXGJOPWYZYUSGH-SNVBAGLBSA-N
MW364.20 g/mol
LogP3.34
Rot. Bonds4

About [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate

[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (PubChem CID 7365616) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
PubChem CID7365616
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14BrNO4/c1-10(15(20)18-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)19/h2-10,19H,1H3,(H,18,20)/t10-/m1/s1
InChIKeyCXGJOPWYZYUSGH-SNVBAGLBSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 42975577
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 8022066
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567895
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149266
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate (CID 7365616) is [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is C[C@@H](OC(=O)c1cc(Br)ccc1O)C(=O)Nc1ccccc1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
The InChIKey is CXGJOPWYZYUSGH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10(15(20)18-12-5-3-2-4-6-12)22-16(21)13-9-11(17)7-8-14(13)19/h2-10,19H,1H3,(H,18,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate has a molecular weight of 364.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7365616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).