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

C24H30BF3N2O4 — CID 71554004

IUPAC2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C24H30BF3N2O4/c26-24(27,28)19-9-7-18(8-10-19)17-5-3-16(4-6-17)15-30-21-13-20(14-21)23(29,22(31)32)11-1-2-12-25(33)34/h3-10,20-21,30,33-34H,1-2,11-15,29H2,(H,31,32)
InChIKeyURCFKFHKEMGDRS-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.67
Rot. Bonds11

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

2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid (PubChem CID 71554004) has the molecular formula C24H30BF3N2O4 and a molecular weight of 478.32 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
PubChem CID71554004
Molecular FormulaC24H30BF3N2O4
Molecular Weight478.32 g/mol
Exact Mass478.23
IUPAC Name2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C24H30BF3N2O4/c26-24(27,28)19-9-7-18(8-10-19)17-5-3-16(4-6-17)15-30-21-13-20(14-21)23(29,22(31)32)11-1-2-12-25(33)34/h3-10,20-21,30,33-34H,1-2,11-15,29H2,(H,31,32)
InChIKeyURCFKFHKEMGDRS-UHFFFAOYSA-N
XLogP3.67
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.67
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-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid (CID 71554004) is 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The InChIKey is URCFKFHKEMGDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BF3N2O4/c26-24(27,28)19-9-7-18(8-10-19)17-5-3-16(4-6-17)15-30-21-13-20(14-21)23(29,22(31)32)11-1-2-12-25(33)34/h3-10,20-21,30,33-34H,1-2,11-15,29H2,(H,31,32).
What are the key properties of 2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid has a molecular weight of 478.32 g/mol, XLogP of 3.67, 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-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71554004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).