2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid

C21H32BFN2O5 — CID 57413949

IUPAC2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C21H32BFN2O5/c23-18-6-4-16(5-7-18)19(26)17-8-14-25(15-9-17)13-3-11-21(24,20(27)28)10-1-2-12-22(29)30/h4-7,17,29-30H,1-3,8-15,24H2,(H,27,28)
InChIKeyYGFGHWLWVNZPLQ-UHFFFAOYSA-N
MW422.31 g/mol
LogP1.93
Rot. Bonds12

About 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid (PubChem CID 57413949) has the molecular formula C21H32BFN2O5 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid
PubChem CID57413949
Molecular FormulaC21H32BFN2O5
Molecular Weight422.31 g/mol
Exact Mass422.24
IUPAC Name2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C21H32BFN2O5/c23-18-6-4-16(5-7-18)19(26)17-8-14-25(15-9-17)13-3-11-21(24,20(27)28)10-1-2-12-22(29)30/h4-7,17,29-30H,1-3,8-15,24H2,(H,27,28)
InChIKeyYGFGHWLWVNZPLQ-UHFFFAOYSA-N
XLogP1.93
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 51.93
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-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid (CID 57413949) is 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid is NC(CCCCB(O)O)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid?
The InChIKey is YGFGHWLWVNZPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFN2O5/c23-18-6-4-16(5-7-18)19(26)17-8-14-25(15-9-17)13-3-11-21(24,20(27)28)10-1-2-12-22(29)30/h4-7,17,29-30H,1-3,8-15,24H2,(H,27,28).
What are the key properties of 2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid has a molecular weight of 422.31 g/mol, XLogP of 1.93, 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-fluorobenzoyl)piperidin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).