[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

C27H31BN2O5 — CID 163398113

IUPAC[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1)B(O)O
InChIInChI=1S/C27H31BN2O5/c1-19(2)14-25(28(32)33)29-26(31)27(16-20-8-4-3-5-9-20)17-23(30-35-27)18-34-24-13-12-21-10-6-7-11-22(21)15-24/h3-13,15,19,25,32-33H,14,16-18H2,1-2H3,(H,29,31)/t25-,27?/m0/s1
InChIKeyZFCMTJUVAPBJEG-PVCWFJFTSA-N
MW474.37 g/mol
LogP3.52
Rot. Bonds10

About [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398113) has the molecular formula C27H31BN2O5 and a molecular weight of 474.37 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID163398113
Molecular FormulaC27H31BN2O5
Molecular Weight474.37 g/mol
Exact Mass474.23
IUPAC Name[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1)B(O)O
InChIInChI=1S/C27H31BN2O5/c1-19(2)14-25(28(32)33)29-26(31)27(16-20-8-4-3-5-9-20)17-23(30-35-27)18-34-24-13-12-21-10-6-7-11-22(21)15-24/h3-13,15,19,25,32-33H,14,16-18H2,1-2H3,(H,29,31)/t25-,27?/m0/s1
InChIKeyZFCMTJUVAPBJEG-PVCWFJFTSA-N
XLogP3.52
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058331
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398087
[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239
[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398061
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
CID 172783264
CID 172783264
[(1R)-1-[[5-benzyl-3-[2-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398635
[(1R)-1-[[5-benzyl-3-(naphthalen-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398658
[1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058384
[(1R)-1-[[5-benzyl-3-[[(2-methyl-1,3-oxazole-4-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398440
[(1R)-1-[[5-benzyl-3-[[(1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398123

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398113) is [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1)B(O)O.
What is the InChIKey of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ZFCMTJUVAPBJEG-PVCWFJFTSA-N. The full InChI is InChI=1S/C27H31BN2O5/c1-19(2)14-25(28(32)33)29-26(31)27(16-20-8-4-3-5-9-20)17-23(30-35-27)18-34-24-13-12-21-10-6-7-11-22(21)15-24/h3-13,15,19,25,32-33H,14,16-18H2,1-2H3,(H,29,31)/t25-,27?/m0/s1.
What are the key properties of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 474.37 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).