[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid

C27H39BN2O7S — CID 70813745

About [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid

[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid (PubChem CID 70813745) has the molecular formula C27H39BN2O7S and a molecular weight of 546.50 g/mol. Its IUPAC name is [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
• PubChem CID: 70813745
• Molecular Formula: C27H39BN2O7S
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.26
• IUPAC Name: [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
• SMILES: CCc1cc(B(O)O)ccc1CCOC(=O)Nc1ccc(S(=O)C(C)C)c(CN(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H39BN2O7S/c1-8-19-15-22(28(33)34)10-9-20(19)13-14-36-25(31)29-23-11-12-24(38(35)18(2)3)21(16-23)17-30(7)26(32)37-27(4,5)6/h9-12,15-16,18,33-34H,8,13-14,17H2,1-7H3,(H,29,31)
• InChIKey: LNOBPLJOQQHENJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid?

The IUPAC name of [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid (CID 70813745) is [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid.

What is the SMILES notation for [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid?

The canonical SMILES for [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid is CCc1cc(B(O)O)ccc1CCOC(=O)Nc1ccc(S(=O)C(C)C)c(CN(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid?

The InChIKey is LNOBPLJOQQHENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BN2O7S/c1-8-19-15-22(28(33)34)10-9-20(19)13-14-36-25(31)29-23-11-12-24(38(35)18(2)3)21(16-23)17-30(7)26(32)37-27(4,5)6/h9-12,15-16,18,33-34H,8,13-14,17H2,1-7H3,(H,29,31).

What are the key properties of [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid?

[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid has a molecular weight of 546.50 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid is sourced from PubChem (CID 70813745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).