[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid

C25H34BNO5 — CID 160835347

IUPAC[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid
SMILESCOc1ccc(CNC(=O)C(CC(=O)C[C@@H](CC(C)C)B(O)O)Cc2ccccc2)cc1
InChIInChI=1S/C25H34BNO5/c1-18(2)13-22(26(30)31)16-23(28)15-21(14-19-7-5-4-6-8-19)25(29)27-17-20-9-11-24(32-3)12-10-20/h4-12,18,21-22,30-31H,13-17H2,1-3H3,(H,27,29)/t21?,22-/m1/s1
InChIKeyPOUSXCZKZHACDY-FOIFJWKZSA-N
MW439.36 g/mol
LogP3.41
Rot. Bonds13

About [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid

[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid (PubChem CID 160835347) has the molecular formula C25H34BNO5 and a molecular weight of 439.36 g/mol. Its IUPAC name is [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid.

Molecular Properties

Compound Name[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid
PubChem CID160835347
Molecular FormulaC25H34BNO5
Molecular Weight439.36 g/mol
Exact Mass439.25
IUPAC Name[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid
SMILESCOc1ccc(CNC(=O)C(CC(=O)C[C@@H](CC(C)C)B(O)O)Cc2ccccc2)cc1
InChIInChI=1S/C25H34BNO5/c1-18(2)13-22(26(30)31)16-23(28)15-21(14-19-7-5-4-6-8-19)25(29)27-17-20-9-11-24(32-3)12-10-20/h4-12,18,21-22,30-31H,13-17H2,1-3H3,(H,27,29)/t21?,22-/m1/s1
InChIKeyPOUSXCZKZHACDY-FOIFJWKZSA-N
XLogP3.41
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid with MolForge

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Related Compounds

N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid
CID 174143844
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 102323425
N-benzyl-2-[(4-methoxyphenyl)methylamino]-2-phenylacetamide
CID 68961679
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417

Frequently Asked Questions

What is the IUPAC name of [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid?
The IUPAC name of [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid (CID 160835347) is [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid.
What is the SMILES notation for [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid?
The canonical SMILES for [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid is COc1ccc(CNC(=O)C(CC(=O)C[C@@H](CC(C)C)B(O)O)Cc2ccccc2)cc1.
What is the InChIKey of [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid?
The InChIKey is POUSXCZKZHACDY-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H34BNO5/c1-18(2)13-22(26(30)31)16-23(28)15-21(14-19-7-5-4-6-8-19)25(29)27-17-20-9-11-24(32-3)12-10-20/h4-12,18,21-22,30-31H,13-17H2,1-3H3,(H,27,29)/t21?,22-/m1/s1.
What are the key properties of [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid?
[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid has a molecular weight of 439.36 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid is sourced from PubChem (CID 160835347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).