2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid

C24H31BF2N2O4 — CID 71554445

IUPAC2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESCc1ccc(F)c(-c2ccc(CNC3CC(C(N)(CCCCB(O)O)C(=O)O)C3)cc2F)c1
InChIInChI=1S/C24H31BF2N2O4/c1-15-4-7-21(26)20(10-15)19-6-5-16(11-22(19)27)14-29-18-12-17(13-18)24(28,23(30)31)8-2-3-9-25(32)33/h4-7,10-11,17-18,29,32-33H,2-3,8-9,12-14,28H2,1H3,(H,30,31)
InChIKeyJFPHUURCTAEBIN-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.23
Rot. Bonds11

About 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid

2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid (PubChem CID 71554445) has the molecular formula C24H31BF2N2O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
PubChem CID71554445
Molecular FormulaC24H31BF2N2O4
Molecular Weight460.33 g/mol
Exact Mass460.23
IUPAC Name2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESCc1ccc(F)c(-c2ccc(CNC3CC(C(N)(CCCCB(O)O)C(=O)O)C3)cc2F)c1
InChIInChI=1S/C24H31BF2N2O4/c1-15-4-7-21(26)20(10-15)19-6-5-16(11-22(19)27)14-29-18-12-17(13-18)24(28,23(30)31)8-2-3-9-25(32)33/h4-7,10-11,17-18,29,32-33H,2-3,8-9,12-14,28H2,1H3,(H,30,31)
InChIKeyJFPHUURCTAEBIN-UHFFFAOYSA-N
XLogP3.23
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.23
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-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid (CID 71554445) is 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid is Cc1ccc(F)c(-c2ccc(CNC3CC(C(N)(CCCCB(O)O)C(=O)O)C3)cc2F)c1.
What is the InChIKey of 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
The InChIKey is JFPHUURCTAEBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BF2N2O4/c1-15-4-7-21(26)20(10-15)19-6-5-16(11-22(19)27)14-29-18-12-17(13-18)24(28,23(30)31)8-2-3-9-25(32)33/h4-7,10-11,17-18,29,32-33H,2-3,8-9,12-14,28H2,1H3,(H,30,31).
What are the key properties of 2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid has a molecular weight of 460.33 g/mol, XLogP of 3.23, 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-[[3-fluoro-4-(2-fluoro-5-methylphenyl)phenyl]methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71554445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).