6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid

C17H24BFN4O8 — CID 177246829

IUPAC6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
SMILESCN(C(=O)CCCC(NC(=O)NCCCC(=O)O)C(=O)O)c1cc(F)c(B(O)O)cn1
InChIInChI=1S/C17H24BFN4O8/c1-23(13-8-11(19)10(9-21-13)18(30)31)14(24)5-2-4-12(16(27)28)22-17(29)20-7-3-6-15(25)26/h8-9,12,30-31H,2-7H2,1H3,(H,25,26)(H,27,28)(H2,20,22,29)
InChIKeyJBWXPIAGRFIVJR-UHFFFAOYSA-N
MW442.21 g/mol
LogP-1.35
Rot. Bonds12

About 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid

6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid (PubChem CID 177246829) has the molecular formula C17H24BFN4O8 and a molecular weight of 442.21 g/mol. Its IUPAC name is 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
PubChem CID177246829
Molecular FormulaC17H24BFN4O8
Molecular Weight442.21 g/mol
Exact Mass442.17
IUPAC Name6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
SMILESCN(C(=O)CCCC(NC(=O)NCCCC(=O)O)C(=O)O)c1cc(F)c(B(O)O)cn1
InChIInChI=1S/C17H24BFN4O8/c1-23(13-8-11(19)10(9-21-13)18(30)31)14(24)5-2-4-12(16(27)28)22-17(29)20-7-3-6-15(25)26/h8-9,12,30-31H,2-7H2,1H3,(H,25,26)(H,27,28)(H2,20,22,29)
InChIKeyJBWXPIAGRFIVJR-UHFFFAOYSA-N
XLogP-1.35
TPSA189.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.21
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
CID 177246823
(2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 177246775
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
6-[(5-borono-2-pyridinyl)-methylamino]-6-oxohexanoic acid
CID 177246797
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
CID 107839056
(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid
CID 106374611
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303

Frequently Asked Questions

What is the IUPAC name of 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
The IUPAC name of 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid (CID 177246829) is 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid is CN(C(=O)CCCC(NC(=O)NCCCC(=O)O)C(=O)O)c1cc(F)c(B(O)O)cn1.
What is the InChIKey of 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
The InChIKey is JBWXPIAGRFIVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BFN4O8/c1-23(13-8-11(19)10(9-21-13)18(30)31)14(24)5-2-4-12(16(27)28)22-17(29)20-7-3-6-15(25)26/h8-9,12,30-31H,2-7H2,1H3,(H,25,26)(H,27,28)(H2,20,22,29).
What are the key properties of 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid has a molecular weight of 442.21 g/mol, XLogP of -1.35, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid is sourced from PubChem (CID 177246829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).