[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid

C17H19BBrNO3 — CID 67705375

IUPAC[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
SMILESO=C(NC(CCCBr)B(O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19BBrNO3/c19-12-4-7-16(18(22)23)20-17(21)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,22-23H,4,7,12H2,(H,20,21)
InChIKeyLASKCGIBMWUBOP-UHFFFAOYSA-N
MW376.06 g/mol
LogP2.64
Rot. Bonds7

About [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid

[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid (PubChem CID 67705375) has the molecular formula C17H19BBrNO3 and a molecular weight of 376.06 g/mol. Its IUPAC name is [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid.

Molecular Properties

Compound Name[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
PubChem CID67705375
Molecular FormulaC17H19BBrNO3
Molecular Weight376.06 g/mol
Exact Mass375.06
IUPAC Name[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid
SMILESO=C(NC(CCCBr)B(O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19BBrNO3/c19-12-4-7-16(18(22)23)20-17(21)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,22-23H,4,7,12H2,(H,20,21)
InChIKeyLASKCGIBMWUBOP-UHFFFAOYSA-N
XLogP2.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.06
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
N-[(1S)-2-methyl-1-phenylpropyl]-4-phenylbenzamide
CID 6594177
N-[(5S)-1-bromo-6-oxononan-5-yl]benzamide
CID 162417578
N-(5-bromopentan-2-yl)-4-chlorobenzamide
CID 114316555
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
4-phenyl-N-[2-[(4-phenylbenzoyl)amino]propyl]benzamide
CID 3732499
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
N-[(3R,4R)-4-hydroxy-1-(hydroxyamino)-1-oxopentan-3-yl]-4-phenylbenzamide
CID 87199529
4-bromo-N-[1-(4-phenylphenyl)ethyl]benzamide
CID 4267711

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid?
The IUPAC name of [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid (CID 67705375) is [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid.
What is the SMILES notation for [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid?
The canonical SMILES for [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid is O=C(NC(CCCBr)B(O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid?
The InChIKey is LASKCGIBMWUBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BBrNO3/c19-12-4-7-16(18(22)23)20-17(21)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16,22-23H,4,7,12H2,(H,20,21).
What are the key properties of [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid?
[4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid has a molecular weight of 376.06 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[(4-phenylbenzoyl)amino]butyl]boronic acid is sourced from PubChem (CID 67705375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).