[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid

C25H36N3O11PS — CID 142035270

About [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid

[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid (PubChem CID 142035270) has the molecular formula C25H36N3O11PS and a molecular weight of 617.61 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
• PubChem CID: 142035270
• Molecular Formula: C25H36N3O11PS
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.18
• IUPAC Name: [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
• SMILES: CC(C)CN(CCC(Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=P(O)(O)O
• InChI: InChI=1S/C25H33N3O7S.H3O4P/c1-19(2)17-27(36(32,33)24-10-8-22(9-11-24)28(30)31)14-12-21(16-20-6-4-3-5-7-20)26-25(29)35-23-13-15-34-18-23;1-5(2,3)4/h3-11,19,21,23H,12-18H2,1-2H3,(H,26,29);(H3,1,2,3,4)/t21?,23-;/m0./s1
• InChIKey: JJMPFZRCSGGNNV-RLDJWPNBSA-N
• XLogP: 2.83
• TPSA: 205.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid?

The IUPAC name of [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid (CID 142035270) is [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid.

What is the SMILES notation for [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid?

The canonical SMILES for [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid is CC(C)CN(CCC(Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=P(O)(O)O.

What is the InChIKey of [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid?

The InChIKey is JJMPFZRCSGGNNV-RLDJWPNBSA-N. The full InChI is InChI=1S/C25H33N3O7S.H3O4P/c1-19(2)17-27(36(32,33)24-10-8-22(9-11-24)28(30)31)14-12-21(16-20-6-4-3-5-7-20)26-25(29)35-23-13-15-34-18-23;1-5(2,3)4/h3-11,19,21,23H,12-18H2,1-2H3,(H,26,29);(H3,1,2,3,4)/t21?,23-;/m0./s1.

What are the key properties of [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid?

[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid has a molecular weight of 617.61 g/mol, XLogP of 2.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid is sourced from PubChem (CID 142035270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).