[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C19H29BN2O7S — CID 67523573

IUPAC[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C19H29BN2O7S/c1-13-14(2)21-28-17(13)22(12-27-7)30(25,26)16-11-9-8-10-15(16)20(24)29-19(5,6)18(3,4)23/h8-11,23-24H,12H2,1-7H3
InChIKeyKLTZQAXIFMMKTM-UHFFFAOYSA-N
MW440.33 g/mol
LogP1.34
Rot. Bonds9

About [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 67523573) has the molecular formula C19H29BN2O7S and a molecular weight of 440.33 g/mol. Its IUPAC name is [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID67523573
Molecular FormulaC19H29BN2O7S
Molecular Weight440.33 g/mol
Exact Mass440.18
IUPAC Name[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCOCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C19H29BN2O7S/c1-13-14(2)21-28-17(13)22(12-27-7)30(25,26)16-11-9-8-10-15(16)20(24)29-19(5,6)18(3,4)23/h8-11,23-24H,12H2,1-7H3
InChIKeyKLTZQAXIFMMKTM-UHFFFAOYSA-N
XLogP1.34
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 67523573) is [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is COCN(c1onc(C)c1C)S(=O)(=O)c1ccccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is KLTZQAXIFMMKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O7S/c1-13-14(2)21-28-17(13)22(12-27-7)30(25,26)16-11-9-8-10-15(16)20(24)29-19(5,6)18(3,4)23/h8-11,23-24H,12H2,1-7H3.
What are the key properties of [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 440.33 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(methoxymethyl)sulfamoyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 67523573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).