[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate

C20H21BN2O3 — CID 59273412

IUPAC[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OB(c1ccc(O)cc1)c1cccc2ccccc12
InChIInChI=1S/C20H21BN2O3/c22-13-12-19(23)20(25)26-21(15-8-10-16(24)11-9-15)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,19,24H,12-13,22-23H2
InChIKeyCBRFWXUOYAPFKP-UHFFFAOYSA-N
MW348.21 g/mol
LogP0.87
Rot. Bonds6

About [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate

[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate (PubChem CID 59273412) has the molecular formula C20H21BN2O3 and a molecular weight of 348.21 g/mol. Its IUPAC name is [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate.

Molecular Properties

Compound Name[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate
PubChem CID59273412
Molecular FormulaC20H21BN2O3
Molecular Weight348.21 g/mol
Exact Mass348.16
IUPAC Name[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OB(c1ccc(O)cc1)c1cccc2ccccc12
InChIInChI=1S/C20H21BN2O3/c22-13-12-19(23)20(25)26-21(15-8-10-16(24)11-9-15)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,19,24H,12-13,22-23H2
InChIKeyCBRFWXUOYAPFKP-UHFFFAOYSA-N
XLogP0.87
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 50.87
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 [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate?
The IUPAC name of [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate (CID 59273412) is [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate.
What is the SMILES notation for [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate?
The canonical SMILES for [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate is NCCC(N)C(=O)OB(c1ccc(O)cc1)c1cccc2ccccc12.
What is the InChIKey of [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate?
The InChIKey is CBRFWXUOYAPFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN2O3/c22-13-12-19(23)20(25)26-21(15-8-10-16(24)11-9-15)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,19,24H,12-13,22-23H2.
What are the key properties of [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate?
[(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate has a molecular weight of 348.21 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxyphenyl)-naphthalen-1-ylboranyl] 2,4-diaminobutanoate is sourced from PubChem (CID 59273412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).