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

C24H30BF3N2O4 — CID 71553830

IUPAC2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C24H30BF3N2O4/c26-24(27,28)19-8-6-17(7-9-19)18-5-3-4-16(12-18)15-30-21-13-20(14-21)23(29,22(31)32)10-1-2-11-25(33)34/h3-9,12,20-21,30,33-34H,1-2,10-11,13-15,29H2,(H,31,32)
InChIKeyOJVCDCZQXJCJQG-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.67
Rot. Bonds11

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

2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid (PubChem CID 71553830) has the molecular formula C24H30BF3N2O4 and a molecular weight of 478.32 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
PubChem CID71553830
Molecular FormulaC24H30BF3N2O4
Molecular Weight478.32 g/mol
Exact Mass478.23
IUPAC Name2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C24H30BF3N2O4/c26-24(27,28)19-8-6-17(7-9-19)18-5-3-4-16(12-18)15-30-21-13-20(14-21)23(29,22(31)32)10-1-2-11-25(33)34/h3-9,12,20-21,30,33-34H,1-2,10-11,13-15,29H2,(H,31,32)
InChIKeyOJVCDCZQXJCJQG-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid
CID 54588263
2-Amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
CID 54588264
2-Amino-6-borono-2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414474
2-Amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
CID 57414743
2-Amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid
CID 66832789
2-Amino-6-borono-2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]hexanoic acid
CID 66832894
2-amino-6-borono-2-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid
CID 66833282
2-Amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
CID 66833468
(2S)-2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid
CID 71519606
2-Amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid
CID 71553743
2-Amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid
CID 71553913
2-Amino-6-borono-2-[3-[(5-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid
CID 71553914

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid (CID 71553830) is 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
The InChIKey is OJVCDCZQXJCJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BF3N2O4/c26-24(27,28)19-8-6-17(7-9-19)18-5-3-4-16(12-18)15-30-21-13-20(14-21)23(29,22(31)32)10-1-2-11-25(33)34/h3-9,12,20-21,30,33-34H,1-2,10-11,13-15,29H2,(H,31,32).
What are the key properties of 2-amino-6-borono-2-[3-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[[3-[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-[[3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71553830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).