[1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

C25H32BFN2O4 — CID 75306489

IUPAC[1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)C1CCCc2ccccc21)c1cccc(F)c1)B(O)O
InChIInChI=1S/C25H32BFN2O4/c1-16(2)13-23(26(32)33)29-24(30)15-22(18-9-5-10-19(27)14-18)28-25(31)21-12-6-8-17-7-3-4-11-20(17)21/h3-5,7,9-11,14,16,21-23,32-33H,6,8,12-13,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyGVCLUQUSDQUHGE-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.04
Rot. Bonds9

About [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid

[1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 75306489) has the molecular formula C25H32BFN2O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID75306489
Molecular FormulaC25H32BFN2O4
Molecular Weight454.35 g/mol
Exact Mass454.24
IUPAC Name[1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CC(NC(=O)C1CCCc2ccccc21)c1cccc(F)c1)B(O)O
InChIInChI=1S/C25H32BFN2O4/c1-16(2)13-23(26(32)33)29-24(30)15-22(18-9-5-10-19(27)14-18)28-25(31)21-12-6-8-17-7-3-4-11-20(17)21/h3-5,7,9-11,14,16,21-23,32-33H,6,8,12-13,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyGVCLUQUSDQUHGE-UHFFFAOYSA-N
XLogP3.04
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.04
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

[(1R)-1-[[(2S)-2-benzamido-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44582976
[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583090
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983695
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]propanoyl]amino]butyl]boronic acid
CID 44191199
[(1R)-1-[(3-benzamido-3-phenylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 45139576
[(1R)-1-[[(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 137651667
4-fluoro-N-[1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl]benzamide
CID 2952089
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 44190247
[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 44190249
[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 45139577
[(1R)-1-[[3-(3-fluorophenyl)-3-(naphthalene-2-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid
CID 49855767
[(1R)-1-[[3-(cyclohexanecarbonylamino)-3-(3-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 49855772

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid (CID 75306489) is [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)CC(NC(=O)C1CCCc2ccccc21)c1cccc(F)c1)B(O)O.
What is the InChIKey of [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is GVCLUQUSDQUHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BFN2O4/c1-16(2)13-23(26(32)33)29-24(30)15-22(18-9-5-10-19(27)14-18)28-25(31)21-12-6-8-17-7-3-4-11-20(17)21/h3-5,7,9-11,14,16,21-23,32-33H,6,8,12-13,15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 454.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 75306489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).