2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid

C23H30BFN2O4 — CID 71554363

IUPAC2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccccc3)c2F)C1
InChIInChI=1S/C23H30BFN2O4/c25-21-17(9-6-10-20(21)16-7-2-1-3-8-16)15-27-19-13-18(14-19)23(26,22(28)29)11-4-5-12-24(30)31/h1-3,6-10,18-19,27,30-31H,4-5,11-15,26H2,(H,28,29)
InChIKeyVPBWWXXNEUNYST-UHFFFAOYSA-N
MW428.31 g/mol
LogP2.79
Rot. Bonds11

About 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid

2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid (PubChem CID 71554363) has the molecular formula C23H30BFN2O4 and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid
PubChem CID71554363
Molecular FormulaC23H30BFN2O4
Molecular Weight428.31 g/mol
Exact Mass428.23
IUPAC Name2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccccc3)c2F)C1
InChIInChI=1S/C23H30BFN2O4/c25-21-17(9-6-10-20(21)16-7-2-1-3-8-16)15-27-19-13-18(14-19)23(26,22(28)29)11-4-5-12-24(30)31/h1-3,6-10,18-19,27,30-31H,4-5,11-15,26H2,(H,28,29)
InChIKeyVPBWWXXNEUNYST-UHFFFAOYSA-N
XLogP2.79
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid (CID 71554363) is 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccccc3)c2F)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid?
The InChIKey is VPBWWXXNEUNYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BFN2O4/c25-21-17(9-6-10-20(21)16-7-2-1-3-8-16)15-27-19-13-18(14-19)23(26,22(28)29)11-4-5-12-24(30)31/h1-3,6-10,18-19,27,30-31H,4-5,11-15,26H2,(H,28,29).
What are the key properties of 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid has a molecular weight of 428.31 g/mol, XLogP of 2.79, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[(2-fluoro-3-phenylphenyl)methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71554363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).