[(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid

C22H25BN2O5 — CID 161403278

IUPAC[(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid
SMILESCc1cc(CCc2cccc(C(=O)N[C@@H](Cc3cccc(C)c3O)B(O)O)c2)no1
InChIInChI=1S/C22H25BN2O5/c1-14-5-3-7-17(21(14)26)13-20(23(28)29)24-22(27)18-8-4-6-16(12-18)9-10-19-11-15(2)30-25-19/h3-8,11-12,20,26,28-29H,9-10,13H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyNZDIKYZQPUQZQK-FQEVSTJZSA-N
MW408.26 g/mol
LogP2.14
Rot. Bonds8

About [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid

[(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid (PubChem CID 161403278) has the molecular formula C22H25BN2O5 and a molecular weight of 408.26 g/mol. Its IUPAC name is [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid
PubChem CID161403278
Molecular FormulaC22H25BN2O5
Molecular Weight408.26 g/mol
Exact Mass408.19
IUPAC Name[(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid
SMILESCc1cc(CCc2cccc(C(=O)N[C@@H](Cc3cccc(C)c3O)B(O)O)c2)no1
InChIInChI=1S/C22H25BN2O5/c1-14-5-3-7-17(21(14)26)13-20(23(28)29)24-22(27)18-8-4-6-16(12-18)9-10-19-11-15(2)30-25-19/h3-8,11-12,20,26,28-29H,9-10,13H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyNZDIKYZQPUQZQK-FQEVSTJZSA-N
XLogP2.14
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid (CID 161403278) is [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid is Cc1cc(CCc2cccc(C(=O)N[C@@H](Cc3cccc(C)c3O)B(O)O)c2)no1.
What is the InChIKey of [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid?
The InChIKey is NZDIKYZQPUQZQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25BN2O5/c1-14-5-3-7-17(21(14)26)13-20(23(28)29)24-22(27)18-8-4-6-16(12-18)9-10-19-11-15(2)30-25-19/h3-8,11-12,20,26,28-29H,9-10,13H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid?
[(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid has a molecular weight of 408.26 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-hydroxy-3-methylphenyl)-1-[[3-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]benzoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 161403278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).