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

C25H33BN2O5 — CID 163398061

IUPAC[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCc1cccc(COCC2=NOC(Cc3ccccc3)(C(=O)N[C@@H](CC(C)C)B(O)O)C2)c1
InChIInChI=1S/C25H33BN2O5/c1-18(2)12-23(26(30)31)27-24(29)25(14-20-9-5-4-6-10-20)15-22(28-33-25)17-32-16-21-11-7-8-19(3)13-21/h4-11,13,18,23,30-31H,12,14-17H2,1-3H3,(H,27,29)/t23-,25?/m0/s1
InChIKeyPUNHGLIHCVTFDC-LFQPHHBNSA-N
MW452.36 g/mol
LogP2.81
Rot. Bonds11

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

[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398061) has the molecular formula C25H33BN2O5 and a molecular weight of 452.36 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID163398061
Molecular FormulaC25H33BN2O5
Molecular Weight452.36 g/mol
Exact Mass452.25
IUPAC Name[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCc1cccc(COCC2=NOC(Cc3ccccc3)(C(=O)N[C@@H](CC(C)C)B(O)O)C2)c1
InChIInChI=1S/C25H33BN2O5/c1-18(2)12-23(26(30)31)27-24(29)25(14-20-9-5-4-6-10-20)15-22(28-33-25)17-32-16-21-11-7-8-19(3)13-21/h4-11,13,18,23,30-31H,12,14-17H2,1-3H3,(H,27,29)/t23-,25?/m0/s1
InChIKeyPUNHGLIHCVTFDC-LFQPHHBNSA-N
XLogP2.81
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
[(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-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398761
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
[(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-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398087
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
[1-[[5-[(3-methoxyphenyl)methyl]-3-[[(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060856
[1-[[5-benzyl-3-[(quinoxaline-2-carbonylamino)methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058384

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398061) is [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is Cc1cccc(COCC2=NOC(Cc3ccccc3)(C(=O)N[C@@H](CC(C)C)B(O)O)C2)c1.
What is the InChIKey of [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is PUNHGLIHCVTFDC-LFQPHHBNSA-N. The full InChI is InChI=1S/C25H33BN2O5/c1-18(2)12-23(26(30)31)27-24(29)25(14-20-9-5-4-6-10-20)15-22(28-33-25)17-32-16-21-11-7-8-19(3)13-21/h4-11,13,18,23,30-31H,12,14-17H2,1-3H3,(H,27,29)/t23-,25?/m0/s1.
What are the key properties of [(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 452.36 g/mol, XLogP of 2.81, 11 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-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).