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

C21H33BN2O6 — CID 175103955

IUPAC2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(OC3CCOC3)cc2)C1
InChIInChI=1S/C21H33BN2O6/c23-21(20(25)26,8-1-2-9-22(27)28)16-11-17(12-16)24-13-15-3-5-18(6-4-15)30-19-7-10-29-14-19/h3-6,16-17,19,24,27-28H,1-2,7-14,23H2,(H,25,26)
InChIKeyHCCXXTPOLOLBGM-UHFFFAOYSA-N
MW420.32 g/mol
LogP1.15
Rot. Bonds12

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

2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid (PubChem CID 175103955) has the molecular formula C21H33BN2O6 and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid
PubChem CID175103955
Molecular FormulaC21H33BN2O6
Molecular Weight420.32 g/mol
Exact Mass420.24
IUPAC Name2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(OC3CCOC3)cc2)C1
InChIInChI=1S/C21H33BN2O6/c23-21(20(25)26,8-1-2-9-22(27)28)16-11-17(12-16)24-13-15-3-5-18(6-4-15)30-19-7-10-29-14-19/h3-6,16-17,19,24,27-28H,1-2,7-14,23H2,(H,25,26)
InChIKeyHCCXXTPOLOLBGM-UHFFFAOYSA-N
XLogP1.15
TPSA134.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid (CID 175103955) is 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCc2ccc(OC3CCOC3)cc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid?
The InChIKey is HCCXXTPOLOLBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O6/c23-21(20(25)26,8-1-2-9-22(27)28)16-11-17(12-16)24-13-15-3-5-18(6-4-15)30-19-7-10-29-14-19/h3-6,16-17,19,24,27-28H,1-2,7-14,23H2,(H,25,26).
What are the key properties of 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid has a molecular weight of 420.32 g/mol, XLogP of 1.15, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[[4-(oxolan-3-yloxy)phenyl]methylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 175103955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).