2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid

C21H28BFN2O4 — CID 71553913

IUPAC2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(F)c3ccccc23)C1
InChIInChI=1S/C21H28BFN2O4/c23-19-8-7-14(17-5-1-2-6-18(17)19)13-25-16-11-15(12-16)21(24,20(26)27)9-3-4-10-22(28)29/h1-2,5-8,15-16,25,28-29H,3-4,9-13,24H2,(H,26,27)
InChIKeyIMGVBPOPNOWADN-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.27
Rot. Bonds10

About 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid

2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid (PubChem CID 71553913) has the molecular formula C21H28BFN2O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid
PubChem CID71553913
Molecular FormulaC21H28BFN2O4
Molecular Weight402.28 g/mol
Exact Mass402.21
IUPAC Name2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(F)c3ccccc23)C1
InChIInChI=1S/C21H28BFN2O4/c23-19-8-7-14(17-5-1-2-6-18(17)19)13-25-16-11-15(12-16)21(24,20(26)27)9-3-4-10-22(28)29/h1-2,5-8,15-16,25,28-29H,3-4,9-13,24H2,(H,26,27)
InChIKeyIMGVBPOPNOWADN-UHFFFAOYSA-N
XLogP2.27
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.27
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-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid (CID 71553913) is 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(F)c3ccccc23)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid?
The InChIKey is IMGVBPOPNOWADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN2O4/c23-19-8-7-14(17-5-1-2-6-18(17)19)13-25-16-11-15(12-16)21(24,20(26)27)9-3-4-10-22(28)29/h1-2,5-8,15-16,25,28-29H,3-4,9-13,24H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[(4-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid has a molecular weight of 402.28 g/mol, XLogP of 2.27, 10 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-fluoronaphthalen-1-yl)methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71553913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).