[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid

C17H23BN2O4 — CID 90645049

IUPAC[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O
InChIInChI=1S/C17H23BN2O4/c1-12(2)11-15(18(23)24)19-16(21)8-10-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-7,9,12,15,23-24H,8,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyQCKLWTRAVKQTPI-HNNXBMFYSA-N
MW330.19 g/mol
LogP0.93
Rot. Bonds7

About [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid

[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid (PubChem CID 90645049) has the molecular formula C17H23BN2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid
PubChem CID90645049
Molecular FormulaC17H23BN2O4
Molecular Weight330.19 g/mol
Exact Mass330.18
IUPAC Name[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O
InChIInChI=1S/C17H23BN2O4/c1-12(2)11-15(18(23)24)19-16(21)8-10-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-7,9,12,15,23-24H,8,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyQCKLWTRAVKQTPI-HNNXBMFYSA-N
XLogP0.93
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid (CID 90645049) is [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid?
The InChIKey is QCKLWTRAVKQTPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23BN2O4/c1-12(2)11-15(18(23)24)19-16(21)8-10-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-7,9,12,15,23-24H,8,10-11H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid?
[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid has a molecular weight of 330.19 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid is sourced from PubChem (CID 90645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).