[3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

C38H53B3N2O10 — CID 162169495

About [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid

[3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (PubChem CID 162169495) has the molecular formula C38H53B3N2O10 and a molecular weight of 730.28 g/mol. Its IUPAC name is [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
• PubChem CID: 162169495
• Molecular Formula: C38H53B3N2O10
• Molecular Weight: 730.28 g/mol
• Exact Mass: 730.40
• IUPAC Name: [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
• SMILES: CC1(C)OB(c2cccc(CC(=O)O)c2)OC1(C)C.CNC(=O)Cc1cccc(B(O)O)c1.CNC(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C15H22BNO3.C14H19BO4.C9H12BNO3/c1-14(2)15(3,4)20-16(19-14)12-8-6-7-11(9-12)10-13(18)17-5;1-13(2)14(3,4)19-15(18-13)11-7-5-6-10(8-11)9-12(16)17;1-11-9(12)6-7-3-2-4-8(5-7)10(13)14/h6-9H,10H2,1-5H3,(H,17,18);5-8H,9H2,1-4H3,(H,16,17);2-5,13-14H,6H2,1H3,(H,11,12)
• InChIKey: ZNPAIYIZBBZCLM-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 172.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.28
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?

The IUPAC name of [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid (CID 162169495) is [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid.

What is the SMILES notation for [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?

The canonical SMILES for [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is CC1(C)OB(c2cccc(CC(=O)O)c2)OC1(C)C.CNC(=O)Cc1cccc(B(O)O)c1.CNC(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?

The InChIKey is ZNPAIYIZBBZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3.C14H19BO4.C9H12BNO3/c1-14(2)15(3,4)20-16(19-14)12-8-6-7-11(9-12)10-13(18)17-5;1-13(2)14(3,4)19-15(18-13)11-7-5-6-10(8-11)9-12(16)17;1-11-9(12)6-7-3-2-4-8(5-7)10(13)14/h6-9H,10H2,1-5H3,(H,17,18);5-8H,9H2,1-4H3,(H,16,17);2-5,13-14H,6H2,1H3,(H,11,12).

What are the key properties of [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid?

[3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid has a molecular weight of 730.28 g/mol, XLogP of 1.54, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 162169495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).