[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide

C19H24BF3N2O — CID 163421062

IUPAC[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide
SMILES[NH3+]C(Cc1ccccc1)C(=O)NCC(CCc1ccccc1)[B-](F)(F)F
InChIInChI=1S/C19H23BF3N2O/c21-20(22,23)17(12-11-15-7-3-1-4-8-15)14-25-19(26)18(24)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,24H2,(H,25,26)/q-1/p+1
InChIKeyAIMRTZPIAMDBQZ-UHFFFAOYSA-O
MW364.22 g/mol
LogP2.81
Rot. Bonds9

About [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide

[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide (PubChem CID 163421062) has the molecular formula C19H24BF3N2O and a molecular weight of 364.22 g/mol. Its IUPAC name is [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide
PubChem CID163421062
Molecular FormulaC19H24BF3N2O
Molecular Weight364.22 g/mol
Exact Mass364.19
IUPAC Name[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide
SMILES[NH3+]C(Cc1ccccc1)C(=O)NCC(CCc1ccccc1)[B-](F)(F)F
InChIInChI=1S/C19H23BF3N2O/c21-20(22,23)17(12-11-15-7-3-1-4-8-15)14-25-19(26)18(24)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,24H2,(H,25,26)/q-1/p+1
InChIKeyAIMRTZPIAMDBQZ-UHFFFAOYSA-O
XLogP2.81
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

potassium [(2S,6S)-6-azaniumyl-5-oxo-1,7-diphenylheptan-2-yl]-trifluoroboranuide
CID 159762153
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
CID 6992303
[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 23548413
trifluoro-[(3S)-1-phenylpentan-3-yl]boranuide
CID 102300909
[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 7015206
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
[(2R)-1-(2-benzylanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 6941331
[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]azanium chloride
CID 10515061
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
(2R)-2-[(2-methyl-4-phenylbutyl)amino]-3-phenylpropanoic acid
CID 120511517
(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
CID 87514320

Frequently Asked Questions

What is the IUPAC name of [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide?
The IUPAC name of [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide (CID 163421062) is [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide.
What is the SMILES notation for [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide?
The canonical SMILES for [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide is [NH3+]C(Cc1ccccc1)C(=O)NCC(CCc1ccccc1)[B-](F)(F)F.
What is the InChIKey of [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide?
The InChIKey is AIMRTZPIAMDBQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23BF3N2O/c21-20(22,23)17(12-11-15-7-3-1-4-8-15)14-25-19(26)18(24)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,24H2,(H,25,26)/q-1/p+1.
What are the key properties of [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide?
[1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide has a molecular weight of 364.22 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-azaniumyl-3-phenylpropanoyl)amino]-4-phenylbutan-2-yl]-trifluoroboranuide is sourced from PubChem (CID 163421062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).