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

C16H33BN2O4 — CID 66833380

IUPAC2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid
SMILESCC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C16H33BN2O4/c1-13(2)5-10-19-11-6-14(7-12-19)16(18,15(20)21)8-3-4-9-17(22)23/h13-14,22-23H,3-12,18H2,1-2H3,(H,20,21)
InChIKeyCONKIKWEMAPHSS-UHFFFAOYSA-N
MW328.26 g/mol
LogP1.17
Rot. Bonds10

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

2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid (PubChem CID 66833380) has the molecular formula C16H33BN2O4 and a molecular weight of 328.26 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid
PubChem CID66833380
Molecular FormulaC16H33BN2O4
Molecular Weight328.26 g/mol
Exact Mass328.25
IUPAC Name2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid
SMILESCC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C16H33BN2O4/c1-13(2)5-10-19-11-6-14(7-12-19)16(18,15(20)21)8-3-4-9-17(22)23/h13-14,22-23H,3-12,18H2,1-2H3,(H,20,21)
InChIKeyCONKIKWEMAPHSS-UHFFFAOYSA-N
XLogP1.17
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.17
H-Bond Donors ≤ 54
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-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid (CID 66833380) is 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid is CC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid?
The InChIKey is CONKIKWEMAPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33BN2O4/c1-13(2)5-10-19-11-6-14(7-12-19)16(18,15(20)21)8-3-4-9-17(22)23/h13-14,22-23H,3-12,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid has a molecular weight of 328.26 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-(3-methylbutyl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 66833380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).