benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C35H44BNO7 — CID 58754174

About benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 58754174) has the molecular formula C35H44BNO7 and a molecular weight of 601.55 g/mol. Its IUPAC name is benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• PubChem CID: 58754174
• Molecular Formula: C35H44BNO7
• Molecular Weight: 601.55 g/mol
• Exact Mass: 601.32
• IUPAC Name: benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H44BNO7/c1-33(2,3)42-32(39)37(8)29(31(38)41-24-26-17-13-10-14-18-26)22-27-21-28(36-43-34(4,5)35(6,7)44-36)19-20-30(27)40-23-25-15-11-9-12-16-25/h9-21,29H,22-24H2,1-8H3/t29-/m0/s1
• InChIKey: LQNDJUJWFVHLGC-LJAQVGFWSA-N
• XLogP: 6.09
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
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 benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The IUPAC name of benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 58754174) is benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

What is the SMILES notation for benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The canonical SMILES for benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

The InChIKey is LQNDJUJWFVHLGC-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H44BNO7/c1-33(2,3)42-32(39)37(8)29(31(38)41-24-26-17-13-10-14-18-26)22-27-21-28(36-43-34(4,5)35(6,7)44-36)19-20-30(27)40-23-25-15-11-9-12-16-25/h9-21,29H,22-24H2,1-8H3/t29-/m0/s1.

What are the key properties of benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?

benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 601.55 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 58754174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).