2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid

C20H33BFN3O4 — CID 57414475

IUPAC2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCN(Cc2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C20H33BFN3O4/c22-18-6-4-17(5-7-18)16-25-14-12-24(13-15-25)11-3-9-20(23,19(26)27)8-1-2-10-21(28)29/h4-7,28-29H,1-3,8-16,23H2,(H,26,27)
InChIKeyIUNQBCIVUFJRSF-UHFFFAOYSA-N
MW409.31 g/mol
LogP1.15
Rot. Bonds12

About 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid (PubChem CID 57414475) has the molecular formula C20H33BFN3O4 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
PubChem CID57414475
Molecular FormulaC20H33BFN3O4
Molecular Weight409.31 g/mol
Exact Mass409.25
IUPAC Name2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCN(Cc2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C20H33BFN3O4/c22-18-6-4-17(5-7-18)16-25-14-12-24(13-15-25)11-3-9-20(23,19(26)27)8-1-2-10-21(28)29/h4-7,28-29H,1-3,8-16,23H2,(H,26,27)
InChIKeyIUNQBCIVUFJRSF-UHFFFAOYSA-N
XLogP1.15
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 51.15
H-Bond Donors ≤ 54
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-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid (CID 57414475) is 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid is NC(CCCCB(O)O)(CCCN1CCN(Cc2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The InChIKey is IUNQBCIVUFJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BFN3O4/c22-18-6-4-17(5-7-18)16-25-14-12-24(13-15-25)11-3-9-20(23,19(26)27)8-1-2-10-21(28)29/h4-7,28-29H,1-3,8-16,23H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid has a molecular weight of 409.31 g/mol, XLogP of 1.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57414475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).