[(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid

C16H28BN3O4 — CID 71697269

IUPAC[(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1
InChIInChI=1S/C16H28BN3O4/c1-5-19(6-2)13-7-8-20(16(22)10-13)11-15(21)18-14(17(23)24)9-12(3)4/h7-8,10,12,14,23-24H,5-6,9,11H2,1-4H3,(H,18,21)/t14-/m0/s1
InChIKeyFMSAUOWZBBGVRM-AWEZNQCLSA-N
MW337.23 g/mol
LogP0.24
Rot. Bonds9

About [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 71697269) has the molecular formula C16H28BN3O4 and a molecular weight of 337.23 g/mol. Its IUPAC name is [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID71697269
Molecular FormulaC16H28BN3O4
Molecular Weight337.23 g/mol
Exact Mass337.22
IUPAC Name[(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid
SMILESCCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1
InChIInChI=1S/C16H28BN3O4/c1-5-19(6-2)13-7-8-20(16(22)10-13)11-15(21)18-14(17(23)24)9-12(3)4/h7-8,10,12,14,23-24H,5-6,9,11H2,1-4H3,(H,18,21)/t14-/m0/s1
InChIKeyFMSAUOWZBBGVRM-AWEZNQCLSA-N
XLogP0.24
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid (CID 71697269) is [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid is CCN(CC)c1ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c1.
What is the InChIKey of [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FMSAUOWZBBGVRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28BN3O4/c1-5-19(6-2)13-7-8-20(16(22)10-13)11-15(21)18-14(17(23)24)9-12(3)4/h7-8,10,12,14,23-24H,5-6,9,11H2,1-4H3,(H,18,21)/t14-/m0/s1.
What are the key properties of [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 337.23 g/mol, XLogP of 0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[4-(diethylamino)-2-oxo-1-pyridinyl]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 71697269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).