methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid

C26H36N3O10PS — CID 20582850

About methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid

methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid (PubChem CID 20582850) has the molecular formula C26H36N3O10PS and a molecular weight of 613.63 g/mol. Its IUPAC name is methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid.

Molecular Properties

• Compound Name: methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid
• PubChem CID: 20582850
• Molecular Formula: C26H36N3O10PS
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.19
• IUPAC Name: methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid
• SMILES: CC(C)CN(CC(OP(C)(=O)O)C(Cc1ccccc1)NC(=O)OC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H36N3O10PS/c1-19(2)17-28(41(35,36)22-13-11-21(12-14-22)29(31)32)18-24(39-40(3,33)34)23(16-20-8-5-4-6-9-20)27-26(30)38-25-10-7-15-37-25/h4-6,8-9,11-14,19,23-25H,7,10,15-18H2,1-3H3,(H,27,30)(H,33,34)
• InChIKey: ZESVYLPKJXIDPG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 174.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid?

The IUPAC name of methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid (CID 20582850) is methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid.

What is the SMILES notation for methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid?

The canonical SMILES for methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid is CC(C)CN(CC(OP(C)(=O)O)C(Cc1ccccc1)NC(=O)OC1CCCO1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid?

The InChIKey is ZESVYLPKJXIDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N3O10PS/c1-19(2)17-28(41(35,36)22-13-11-21(12-14-22)29(31)32)18-24(39-40(3,33)34)23(16-20-8-5-4-6-9-20)27-26(30)38-25-10-7-15-37-25/h4-6,8-9,11-14,19,23-25H,7,10,15-18H2,1-3H3,(H,27,30)(H,33,34).

What are the key properties of methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid?

methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid has a molecular weight of 613.63 g/mol, XLogP of 3.92, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid is sourced from PubChem (CID 20582850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).