[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid

C26H34BFN2O4 — CID 53317551

IUPAC[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CC(NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O
InChIInChI=1S/C26H34BFN2O4/c1-17(2)13-24(27(33)34)30-26(32)16-23(20-10-6-11-21(28)14-20)29-25(31)15-19-9-5-8-18-7-3-4-12-22(18)19/h3-4,6-7,10-12,14,17,19,23-24,33-34H,5,8-9,13,15-16H2,1-2H3,(H,29,31)(H,30,32)/t19-,23?,24-/m0/s1
InChIKeyREYAHQVQCFRFRY-IUFWLTQMSA-N
MW468.38 g/mol
LogP3.43
Rot. Bonds10

About [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53317551) has the molecular formula C26H34BFN2O4 and a molecular weight of 468.38 g/mol. Its IUPAC name is [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID53317551
Molecular FormulaC26H34BFN2O4
Molecular Weight468.38 g/mol
Exact Mass468.26
IUPAC Name[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CC(NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O
InChIInChI=1S/C26H34BFN2O4/c1-17(2)13-24(27(33)34)30-26(32)16-23(20-10-6-11-21(28)14-20)29-25(31)15-19-9-5-8-18-7-3-4-12-22(18)19/h3-4,6-7,10-12,14,17,19,23-24,33-34H,5,8-9,13,15-16H2,1-2H3,(H,29,31)(H,30,32)/t19-,23?,24-/m0/s1
InChIKeyREYAHQVQCFRFRY-IUFWLTQMSA-N
XLogP3.43
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 75306545
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
CID 119366685
2-(2,3-dihydro-1H-inden-1-yl)-N-(3-fluorophenyl)acetamide
CID 86955213
N-propan-2-yl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetamide
CID 63773485
1-(3,5-difluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 63773172
1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 114964226
2-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylacetamide
CID 82080013
ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
CID 163413081
2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 86955650
2-(2,3-dihydro-1H-inden-1-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]acetamide
CID 111386411
N-(1-aminopropan-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 119583689
3-methyl-4-(methylamino)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 116586776

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid (CID 53317551) is [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CC(NC(=O)C[C@@H]1CCCc2ccccc21)c1cccc(F)c1)B(O)O.
What is the InChIKey of [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is REYAHQVQCFRFRY-IUFWLTQMSA-N. The full InChI is InChI=1S/C26H34BFN2O4/c1-17(2)13-24(27(33)34)30-26(32)16-23(20-10-6-11-21(28)14-20)29-25(31)15-19-9-5-8-18-7-3-4-12-22(18)19/h3-4,6-7,10-12,14,17,19,23-24,33-34H,5,8-9,13,15-16H2,1-2H3,(H,29,31)(H,30,32)/t19-,23?,24-/m0/s1.
What are the key properties of [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 468.38 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[3-(3-fluorophenyl)-3-[[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53317551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).