6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid

C12H17BN2O5 — CID 177246797

IUPAC6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid
SMILESCN(C(=O)CCCCC(=O)O)c1ccc(B(O)O)cn1
InChIInChI=1S/C12H17BN2O5/c1-15(11(16)4-2-3-5-12(17)18)10-7-6-9(8-14-10)13(19)20/h6-8,19-20H,2-5H2,1H3,(H,17,18)
InChIKeyZQKZAVGSEBBLCJ-UHFFFAOYSA-N
MW280.09 g/mol
LogP-0.63
Rot. Bonds7

About 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid

6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid (PubChem CID 177246797) has the molecular formula C12H17BN2O5 and a molecular weight of 280.09 g/mol. Its IUPAC name is 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid
PubChem CID177246797
Molecular FormulaC12H17BN2O5
Molecular Weight280.09 g/mol
Exact Mass280.12
IUPAC Name6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid
SMILESCN(C(=O)CCCCC(=O)O)c1ccc(B(O)O)cn1
InChIInChI=1S/C12H17BN2O5/c1-15(11(16)4-2-3-5-12(17)18)10-7-6-9(8-14-10)13(19)20/h6-8,19-20H,2-5H2,1H3,(H,17,18)
InChIKeyZQKZAVGSEBBLCJ-UHFFFAOYSA-N
XLogP-0.63
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
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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Related Compounds

6-[4,4-dimethylpentanoyl(methyl)amino]pyridine-3-carboxylic acid
CID 115273621
4-[(5-fluoro-2-pyridinyl)-methylamino]butanoic acid
CID 83835208
2-amino-3-(5-borono-2-pyridinyl)-2-methylpropanoic acid
CID 174236446
N-(5-bromo-2-pyridinyl)-N,4-dimethylpentanamide
CID 115274143
7-(N,2-dimethylanilino)-7-oxoheptanoic acid
CID 59823939
(2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 177246775
N-(5-cyano-2-pyridinyl)-3-cyclopentyl-N-methylpropanamide
CID 115273575
6-[[methyl(pyridin-2-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447375
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
4-[methyl-[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119346931
(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
CID 177246823
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600

Frequently Asked Questions

What is the IUPAC name of 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid (CID 177246797) is 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid is CN(C(=O)CCCCC(=O)O)c1ccc(B(O)O)cn1.
What is the InChIKey of 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid?
The InChIKey is ZQKZAVGSEBBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O5/c1-15(11(16)4-2-3-5-12(17)18)10-7-6-9(8-14-10)13(19)20/h6-8,19-20H,2-5H2,1H3,(H,17,18).
What are the key properties of 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid?
6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid has a molecular weight of 280.09 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 177246797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).