ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C30H51BN2O6 — CID 123274116

About ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 123274116) has the molecular formula C30H51BN2O6 and a molecular weight of 546.56 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
• PubChem CID: 123274116
• Molecular Formula: C30H51BN2O6
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.38
• IUPAC Name: ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
• SMILES: CCOC(=O)[C@@](CCCCB1OC(C)(C)C(C)(C)O1)(CCN(CC)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H51BN2O6/c1-10-33(23-24-17-13-12-14-18-24)22-20-30(25(34)36-11-2,32-26(35)37-27(3,4)5)19-15-16-21-31-38-28(6,7)29(8,9)39-31/h12-14,17-18H,10-11,15-16,19-23H2,1-9H3,(H,32,35)/t30-/m1/s1
• InChIKey: BCUVGNPLXKLLLQ-SSEXGKCCSA-N
• XLogP: 5.99
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

The IUPAC name of ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 123274116) is ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

What is the SMILES notation for ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

The canonical SMILES for ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CCOC(=O)[C@@](CCCCB1OC(C)(C)C(C)(C)O1)(CCN(CC)Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

The InChIKey is BCUVGNPLXKLLLQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H51BN2O6/c1-10-33(23-24-17-13-12-14-18-24)22-20-30(25(34)36-11-2,32-26(35)37-27(3,4)5)19-15-16-21-31-38-28(6,7)29(8,9)39-31/h12-14,17-18H,10-11,15-16,19-23H2,1-9H3,(H,32,35)/t30-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 546.56 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 123274116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).