[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid

C20H24BN3O4 — CID 163398248

IUPAC[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(c2ccc(-c3ccccc3)nc2)=NO1)B(O)O
InChIInChI=1S/C20H24BN3O4/c1-13(2)10-19(21(26)27)23-20(25)18-11-17(24-28-18)15-8-9-16(22-12-15)14-6-4-3-5-7-14/h3-9,12-13,18-19,26-27H,10-11H2,1-2H3,(H,23,25)/t18?,19-/m0/s1
InChIKeyCTPMQBDAIHYMFS-GGYWPGCISA-N
MW381.24 g/mol
LogP1.78
Rot. Bonds7

About [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid (PubChem CID 163398248) has the molecular formula C20H24BN3O4 and a molecular weight of 381.24 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid
PubChem CID163398248
Molecular FormulaC20H24BN3O4
Molecular Weight381.24 g/mol
Exact Mass381.19
IUPAC Name[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C1CC(c2ccc(-c3ccccc3)nc2)=NO1)B(O)O
InChIInChI=1S/C20H24BN3O4/c1-13(2)10-19(21(26)27)23-20(25)18-11-17(24-28-18)15-8-9-16(22-12-15)14-6-4-3-5-7-14/h3-9,12-13,18-19,26-27H,10-11H2,1-2H3,(H,23,25)/t18?,19-/m0/s1
InChIKeyCTPMQBDAIHYMFS-GGYWPGCISA-N
XLogP1.78
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 51.78
H-Bond Donors ≤ 53
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)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid (CID 163398248) is [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)C1CC(c2ccc(-c3ccccc3)nc2)=NO1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid?
The InChIKey is CTPMQBDAIHYMFS-GGYWPGCISA-N. The full InChI is InChI=1S/C20H24BN3O4/c1-13(2)10-19(21(26)27)23-20(25)18-11-17(24-28-18)15-8-9-16(22-12-15)14-6-4-3-5-7-14/h3-9,12-13,18-19,26-27H,10-11H2,1-2H3,(H,23,25)/t18?,19-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid has a molecular weight of 381.24 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[3-(6-phenyl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 163398248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).