[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid

C23H30BFN2O5 — CID 86281267

IUPAC[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid
SMILESCCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(B(O)O)ccc1F)C(C)(C)C
InChIInChI=1S/C23H30BFN2O5/c1-7-20(23(3,4)5)27(22(29)17-13-15(24(30)31)11-12-18(17)25)26-21(28)16-9-8-10-19(32-6)14(16)2/h8-13,20,30-31H,7H2,1-6H3,(H,26,28)
InChIKeyMGEJEGFDWYZCEW-UHFFFAOYSA-N
MW444.31 g/mol
LogP2.43
Rot. Bonds6

About [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid

[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid (PubChem CID 86281267) has the molecular formula C23H30BFN2O5 and a molecular weight of 444.31 g/mol. Its IUPAC name is [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid
PubChem CID86281267
Molecular FormulaC23H30BFN2O5
Molecular Weight444.31 g/mol
Exact Mass444.22
IUPAC Name[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid
SMILESCCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(B(O)O)ccc1F)C(C)(C)C
InChIInChI=1S/C23H30BFN2O5/c1-7-20(23(3,4)5)27(22(29)17-13-15(24(30)31)11-12-18(17)25)26-21(28)16-9-8-10-19(32-6)14(16)2/h8-13,20,30-31H,7H2,1-6H3,(H,26,28)
InChIKeyMGEJEGFDWYZCEW-UHFFFAOYSA-N
XLogP2.43
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid?
The IUPAC name of [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid (CID 86281267) is [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid?
The canonical SMILES for [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid is CCC(N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(B(O)O)ccc1F)C(C)(C)C.
What is the InChIKey of [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid?
The InChIKey is MGEJEGFDWYZCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BFN2O5/c1-7-20(23(3,4)5)27(22(29)17-13-15(24(30)31)11-12-18(17)25)26-21(28)16-9-8-10-19(32-6)14(16)2/h8-13,20,30-31H,7H2,1-6H3,(H,26,28).
What are the key properties of [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid?
[3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid has a molecular weight of 444.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-dimethylpentan-3-yl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 86281267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).