(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid

C17H28BNO4 — CID 56844776

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid
SMILESCC(C)NC(=O)Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C17H28BNO4/c1-12(2)19-15(20)11-13-7-9-14(10-8-13)18(22)23-17(5,6)16(3,4)21/h7-10,12,21-22H,11H2,1-6H3,(H,19,20)
InChIKeyCSJUBMPCHYLABK-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.01
Rot. Bonds7

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid (PubChem CID 56844776) has the molecular formula C17H28BNO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid
PubChem CID56844776
Molecular FormulaC17H28BNO4
Molecular Weight321.23 g/mol
Exact Mass321.21
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid
SMILESCC(C)NC(=O)Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C17H28BNO4/c1-12(2)19-15(20)11-13-7-9-14(10-8-13)18(22)23-17(5,6)16(3,4)21/h7-10,12,21-22H,11H2,1-6H3,(H,19,20)
InChIKeyCSJUBMPCHYLABK-UHFFFAOYSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid (CID 56844776) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid is CC(C)NC(=O)Cc1ccc(B(O)OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid?
The InChIKey is CSJUBMPCHYLABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO4/c1-12(2)19-15(20)11-13-7-9-14(10-8-13)18(22)23-17(5,6)16(3,4)21/h7-10,12,21-22H,11H2,1-6H3,(H,19,20).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid has a molecular weight of 321.23 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid is sourced from PubChem (CID 56844776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).