[(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid

C16H26BN3O4 — CID 71697266

IUPAC[(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc2c(c1=O)CCCN2C)B(O)O
InChIInChI=1S/C16H26BN3O4/c1-11(2)9-14(17(23)24)18-15(21)10-20-8-6-13-12(16(20)22)5-4-7-19(13)3/h6,8,11,14,23-24H,4-5,7,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyWVXHIILUMHJUCL-AWEZNQCLSA-N
MW335.21 g/mol
LogP-0.23
Rot. Bonds6

About [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid (PubChem CID 71697266) has the molecular formula C16H26BN3O4 and a molecular weight of 335.21 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid
PubChem CID71697266
Molecular FormulaC16H26BN3O4
Molecular Weight335.21 g/mol
Exact Mass335.20
IUPAC Name[(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc2c(c1=O)CCCN2C)B(O)O
InChIInChI=1S/C16H26BN3O4/c1-11(2)9-14(17(23)24)18-15(21)10-20-8-6-13-12(16(20)22)5-4-7-19(13)3/h6,8,11,14,23-24H,4-5,7,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyWVXHIILUMHJUCL-AWEZNQCLSA-N
XLogP-0.23
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-0.23
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)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid (CID 71697266) is [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)Cn1ccc2c(c1=O)CCCN2C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid?
The InChIKey is WVXHIILUMHJUCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26BN3O4/c1-11(2)9-14(17(23)24)18-15(21)10-20-8-6-13-12(16(20)22)5-4-7-19(13)3/h6,8,11,14,23-24H,4-5,7,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid has a molecular weight of 335.21 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-(1-methyl-5-oxo-3,4-dihydro-2H-1,6-naphthyridin-6-yl)acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 71697266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).