(2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

C47H63BN2O17S — CID 159216551

About (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

(2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 159216551) has the molecular formula C47H63BN2O17S and a molecular weight of 970.90 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

• Compound Name: (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
• PubChem CID: 159216551
• Molecular Formula: C47H63BN2O17S
• Molecular Weight: 970.90 g/mol
• Exact Mass: 970.39
• IUPAC Name: (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C.COc1cccc(OC)c1B(O)O
• InChI: InChI=1S/C23H29NO6.C16H23NO7S.C8H11BO4/c1-23(2,3)30-22(26)24-17(21(25)29-6)14-15-10-12-16(13-11-15)20-18(27-4)8-7-9-19(20)28-5;1-16(2,3)23-15(19)17-13(14(18)22-4)10-11-6-8-12(9-7-11)24-25(5,20)21;1-12-6-4-3-5-7(13-2)8(6)9(10)11/h7-13,17H,14H2,1-6H3,(H,24,26);6-9,13H,10H2,1-5H3,(H,17,19);3-5,10-11H,1-2H3/t17-;13-;/m00./s1
• InChIKey: KRDKEQBPDSOHSX-BACLKCEISA-N
• XLogP: 5.00
• TPSA: 250.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.90
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?

The IUPAC name of (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (CID 159216551) is (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.

What is the SMILES notation for (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?

The canonical SMILES for (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)NC(=O)OC(C)(C)C.COC(=O)[C@H](Cc1ccc(OS(C)(=O)=O)cc1)NC(=O)OC(C)(C)C.COc1cccc(OC)c1B(O)O.

What is the InChIKey of (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?

The InChIKey is KRDKEQBPDSOHSX-BACLKCEISA-N. The full InChI is InChI=1S/C23H29NO6.C16H23NO7S.C8H11BO4/c1-23(2,3)30-22(26)24-17(21(25)29-6)14-15-10-12-16(13-11-15)20-18(27-4)8-7-9-19(20)28-5;1-16(2,3)23-15(19)17-13(14(18)22-4)10-11-6-8-12(9-7-11)24-25(5,20)21;1-12-6-4-3-5-7(13-2)8(6)9(10)11/h7-13,17H,14H2,1-6H3,(H,24,26);6-9,13H,10H2,1-5H3,(H,17,19);3-5,10-11H,1-2H3/t17-;13-;/m00./s1.

What are the key properties of (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?

(2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 970.90 g/mol, XLogP of 5.00, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethoxyphenyl)boronic acid;methyl (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 159216551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).