3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid

C17H17BBrNO5 — CID 71011546

IUPAC3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1Br)NC(Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C17H17BBrNO5/c19-14-7-2-1-5-12(14)10-16(21)20-15(18(24)25)9-11-4-3-6-13(8-11)17(22)23/h1-8,15,24-25H,9-10H2,(H,20,21)(H,22,23)
InChIKeyMERPJRUDSJIHNC-UHFFFAOYSA-N
MW406.04 g/mol
LogP1.43
Rot. Bonds7

About 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid

3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid (PubChem CID 71011546) has the molecular formula C17H17BBrNO5 and a molecular weight of 406.04 g/mol. Its IUPAC name is 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
PubChem CID71011546
Molecular FormulaC17H17BBrNO5
Molecular Weight406.04 g/mol
Exact Mass405.04
IUPAC Name3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1Br)NC(Cc1cccc(C(=O)O)c1)B(O)O
InChIInChI=1S/C17H17BBrNO5/c19-14-7-2-1-5-12(14)10-16(21)20-15(18(24)25)9-11-4-3-6-13(8-11)17(22)23/h1-8,15,24-25H,9-10H2,(H,20,21)(H,22,23)
InChIKeyMERPJRUDSJIHNC-UHFFFAOYSA-N
XLogP1.43
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.04
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[2-borono-2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011547
3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
CID 71011610
3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid
CID 122031959
3-[2-borono-2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetyl]amino]ethyl]benzoic acid
CID 164917897
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
2-[[2-(2-bromophenyl)acetyl]amino]pyridine-4-carboxylic acid
CID 84610177
3-(2-bromopropyl)benzoic acid
CID 174573518
3-[2-oxo-2-[1-[2-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]benzoic acid
CID 120552784
3-[(2R)-2-borono-2-[[3-[(2-hydroxyethylamino)methyl]benzoyl]amino]ethyl]-2-formyloxybenzoic acid
CID 87449061

Frequently Asked Questions

What is the IUPAC name of 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid (CID 71011546) is 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid is O=C(Cc1ccccc1Br)NC(Cc1cccc(C(=O)O)c1)B(O)O.
What is the InChIKey of 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid?
The InChIKey is MERPJRUDSJIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BBrNO5/c19-14-7-2-1-5-12(14)10-16(21)20-15(18(24)25)9-11-4-3-6-13(8-11)17(22)23/h1-8,15,24-25H,9-10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid?
3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid has a molecular weight of 406.04 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71011546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).