[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate

C16H14BrNO4 — CID 7890211

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO4/c1-10(15(20)18-13-7-5-12(17)6-8-13)22-16(21)11-3-2-4-14(19)9-11/h2-10,19H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyHAIXFMWWPVIVGB-JTQLQIEISA-N
MW364.20 g/mol
LogP3.34
Rot. Bonds4

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate (PubChem CID 7890211) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
PubChem CID7890211
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESC[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO4/c1-10(15(20)18-13-7-5-12(17)6-8-13)22-16(21)11-3-2-4-14(19)9-11/h2-10,19H,1H3,(H,18,20)/t10-/m0/s1
InChIKeyHAIXFMWWPVIVGB-JTQLQIEISA-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

(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7378633
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 46629707
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291596
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809117

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate (CID 7890211) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate is C[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The InChIKey is HAIXFMWWPVIVGB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10(15(20)18-13-7-5-12(17)6-8-13)22-16(21)11-3-2-4-14(19)9-11/h2-10,19H,1H3,(H,18,20)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-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 [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate is sourced from PubChem (CID 7890211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).