tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate

C31H45BN2O6 — CID 175904136

About tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate (PubChem CID 175904136) has the molecular formula C31H45BN2O6 and a molecular weight of 552.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate
• PubChem CID: 175904136
• Molecular Formula: C31H45BN2O6
• Molecular Weight: 552.52 g/mol
• Exact Mass: 552.34
• IUPAC Name: tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C31H45BN2O6/c1-29(2,3)38-28(36)33-25(22-37-21-24-17-12-9-13-18-24)27(35)34-26(20-14-19-23-15-10-8-11-16-23)32-39-30(4,5)31(6,7)40-32/h8-13,15-18,25-26H,14,19-22H2,1-7H3,(H,33,36)(H,34,35)/t25-,26+/m1/s1
• InChIKey: OLWSUMFNHZUMEO-FTJBHMTQSA-N
• XLogP: 5.24
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate (CID 175904136) is tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate?

The InChIKey is OLWSUMFNHZUMEO-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H45BN2O6/c1-29(2,3)38-28(36)33-25(22-37-21-24-17-12-9-13-18-24)27(35)34-26(20-14-19-23-15-10-8-11-16-23)32-39-30(4,5)31(6,7)40-32/h8-13,15-18,25-26H,14,19-22H2,1-7H3,(H,33,36)(H,34,35)/t25-,26+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate has a molecular weight of 552.52 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 175904136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).