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

C22H27BN2O4 — CID 163398497

IUPAC[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2)CC(c2ccccc2)=NO1)B(O)O
InChIInChI=1S/C22H27BN2O4/c1-16(2)13-20(23(27)28)24-21(26)22(14-17-9-5-3-6-10-17)15-19(25-29-22)18-11-7-4-8-12-18/h3-12,16,20,27-28H,13-15H2,1-2H3,(H,24,26)/t20-,22-/m0/s1
InChIKeySCAPLGMQESODDP-UNMCSNQZSA-N
MW394.28 g/mol
LogP2.34
Rot. Bonds8

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

[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163398497) has the molecular formula C22H27BN2O4 and a molecular weight of 394.28 g/mol. Its IUPAC name is [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID163398497
Molecular FormulaC22H27BN2O4
Molecular Weight394.28 g/mol
Exact Mass394.21
IUPAC Name[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2)CC(c2ccccc2)=NO1)B(O)O
InChIInChI=1S/C22H27BN2O4/c1-16(2)13-20(23(27)28)24-21(26)22(14-17-9-5-3-6-10-17)15-19(25-29-22)18-11-7-4-8-12-18/h3-12,16,20,27-28H,13-15H2,1-2H3,(H,24,26)/t20-,22-/m0/s1
InChIKeySCAPLGMQESODDP-UNMCSNQZSA-N
XLogP2.34
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[3-methyl-1-[(5-methyl-3-phenyl-4H-1,2-oxazole-5-carbonyl)amino]butyl]boronic acid
CID 174058339
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
[(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
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
[1-[[5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058299
[1-[[5-benzyl-3-[1-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174220825
[(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
[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-(isoquinoline-1-carbonylamino)ethyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398635
[1-[[5-benzyl-3-[[(2,5-dichlorophenyl)sulfonylamino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058437
[1-[[5-benzyl-3-[[(4-chloro-3-methyl-1-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174060800

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid (CID 163398497) is [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@]1(Cc2ccccc2)CC(c2ccccc2)=NO1)B(O)O.
What is the InChIKey of [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is SCAPLGMQESODDP-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H27BN2O4/c1-16(2)13-20(23(27)28)24-21(26)22(14-17-9-5-3-6-10-17)15-19(25-29-22)18-11-7-4-8-12-18/h3-12,16,20,27-28H,13-15H2,1-2H3,(H,24,26)/t20-,22-/m0/s1.
What are the key properties of [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 394.28 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(5S)-5-benzyl-3-phenyl-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163398497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).