benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate

C32H38N4O6 — CID 118379824

About benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate

benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate (PubChem CID 118379824) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate
• PubChem CID: 118379824
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate
• SMILES: CC(C)(C)OC(=O)NC1CC(/N=C(\N)c2ccc(OC[C@H](ON)C(=O)OC(c3ccccc3)c3ccccc3)cc2)C1
• InChI: InChI=1S/C32H38N4O6/c1-32(2,3)41-31(38)36-25-18-24(19-25)35-29(33)23-14-16-26(17-15-23)39-20-27(42-34)30(37)40-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24-25,27-28H,18-20,34H2,1-3H3,(H2,33,35)(H,36,38)/t24?,25?,27-/m0/s1
• InChIKey: ROQUNTOQBSXMJG-ONJSCSTBSA-N
• XLogP: 4.42
• TPSA: 147.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate?

The IUPAC name of benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate (CID 118379824) is benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate.

What is the SMILES notation for benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate?

The canonical SMILES for benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate is CC(C)(C)OC(=O)NC1CC(/N=C(\N)c2ccc(OC[C@H](ON)C(=O)OC(c3ccccc3)c3ccccc3)cc2)C1.

What is the InChIKey of benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate?

The InChIKey is ROQUNTOQBSXMJG-ONJSCSTBSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-32(2,3)41-31(38)36-25-18-24(19-25)35-29(33)23-14-16-26(17-15-23)39-20-27(42-34)30(37)40-28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24-25,27-28H,18-20,34H2,1-3H3,(H2,33,35)(H,36,38)/t24?,25?,27-/m0/s1.

What are the key properties of benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate?

benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate has a molecular weight of 574.68 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S)-2-aminooxy-3-[4-[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]carbamimidoyl]phenoxy]propanoate is sourced from PubChem (CID 118379824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).