[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid

C27H29BN2O5 — CID 163398761

IUPAC[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COCc2ccccc2)=NO1
InChIInChI=1S/C27H29BN2O5/c31-26(29-25(28(32)33)16-21-10-4-1-5-11-21)27(17-22-12-6-2-7-13-22)18-24(30-35-27)20-34-19-23-14-8-3-9-15-23/h1-15,25,32-33H,16-20H2,(H,29,31)/t25-,27?/m0/s1
InChIKeyHZELNRKWRPLYFQ-PVCWFJFTSA-N
MW472.35 g/mol
LogP2.70
Rot. Bonds11

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

[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 163398761) has the molecular formula C27H29BN2O5 and a molecular weight of 472.35 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID163398761
Molecular FormulaC27H29BN2O5
Molecular Weight472.35 g/mol
Exact Mass472.22
IUPAC Name[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COCc2ccccc2)=NO1
InChIInChI=1S/C27H29BN2O5/c31-26(29-25(28(32)33)16-21-10-4-1-5-11-21)27(17-22-12-6-2-7-13-22)18-24(30-35-27)20-34-19-23-14-8-3-9-15-23/h1-15,25,32-33H,16-20H2,(H,29,31)/t25-,27?/m0/s1
InChIKeyHZELNRKWRPLYFQ-PVCWFJFTSA-N
XLogP2.70
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[5-benzyl-3-[(4-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398239
[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-1-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398658
[(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-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058628
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398497
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
methyl 5-benzyl-3-[(3-methylphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398802
[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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (CID 163398761) is [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is O=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COCc2ccccc2)=NO1.
What is the InChIKey of [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is HZELNRKWRPLYFQ-PVCWFJFTSA-N. The full InChI is InChI=1S/C27H29BN2O5/c31-26(29-25(28(32)33)16-21-10-4-1-5-11-21)27(17-22-12-6-2-7-13-22)18-24(30-35-27)20-34-19-23-14-8-3-9-15-23/h1-15,25,32-33H,16-20H2,(H,29,31)/t25-,27?/m0/s1.
What are the key properties of [(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[5-benzyl-3-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 472.35 g/mol, XLogP of 2.70, 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-(phenylmethoxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 163398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).