2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid

C11H24BN3O6S — CID 140831211

IUPAC2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C11H24BN3O6S/c13-11(10(16)17,5-1-2-6-12(18)19)9-3-7-15(8-4-9)22(14,20)21/h9,18-19H,1-8,13H2,(H,16,17)(H2,14,20,21)
InChIKeyASSPJOKTPYYLSD-UHFFFAOYSA-N
MW337.21 g/mol
LogP-1.67
Rot. Bonds8

About 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid

2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid (PubChem CID 140831211) has the molecular formula C11H24BN3O6S and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
PubChem CID140831211
Molecular FormulaC11H24BN3O6S
Molecular Weight337.21 g/mol
Exact Mass337.15
IUPAC Name2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C11H24BN3O6S/c13-11(10(16)17,5-1-2-6-12(18)19)9-3-7-15(8-4-9)22(14,20)21/h9,18-19H,1-8,13H2,(H,16,17)(H2,14,20,21)
InChIKeyASSPJOKTPYYLSD-UHFFFAOYSA-N
XLogP-1.67
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 5-1.67
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-(1-sulfamoylpiperidin-4-yl)hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid (CID 140831211) is 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid?
The InChIKey is ASSPJOKTPYYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BN3O6S/c13-11(10(16)17,5-1-2-6-12(18)19)9-3-7-15(8-4-9)22(14,20)21/h9,18-19H,1-8,13H2,(H,16,17)(H2,14,20,21).
What are the key properties of 2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid?
2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid has a molecular weight of 337.21 g/mol, XLogP of -1.67, 8 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-(1-sulfamoylpiperidin-4-yl)hexanoic acid is sourced from PubChem (CID 140831211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).