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

C22H30BN3O4 — CID 71554091

IUPAC2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(-c3ccccc3)nc2)C1
InChIInChI=1S/C22H30BN3O4/c24-22(21(27)28,10-4-5-11-23(29)30)18-12-19(13-18)25-14-16-8-9-20(26-15-16)17-6-2-1-3-7-17/h1-3,6-9,15,18-19,25,29-30H,4-5,10-14,24H2,(H,27,28)
InChIKeyMWSOCGHUZVWMSH-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.04
Rot. Bonds11

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

2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid (PubChem CID 71554091) has the molecular formula C22H30BN3O4 and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid
PubChem CID71554091
Molecular FormulaC22H30BN3O4
Molecular Weight411.31 g/mol
Exact Mass411.23
IUPAC Name2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(-c3ccccc3)nc2)C1
InChIInChI=1S/C22H30BN3O4/c24-22(21(27)28,10-4-5-11-23(29)30)18-12-19(13-18)25-14-16-8-9-20(26-15-16)17-6-2-1-3-7-17/h1-3,6-9,15,18-19,25,29-30H,4-5,10-14,24H2,(H,27,28)
InChIKeyMWSOCGHUZVWMSH-UHFFFAOYSA-N
XLogP2.04
TPSA128.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid (CID 71554091) is 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(-c3ccccc3)nc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid?
The InChIKey is MWSOCGHUZVWMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN3O4/c24-22(21(27)28,10-4-5-11-23(29)30)18-12-19(13-18)25-14-16-8-9-20(26-15-16)17-6-2-1-3-7-17/h1-3,6-9,15,18-19,25,29-30H,4-5,10-14,24H2,(H,27,28).
What are the key properties of 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid has a molecular weight of 411.31 g/mol, XLogP of 2.04, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[(6-phenyl-3-pyridinyl)methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71554091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).