(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid

C23H28N3O4PS — CID 25012986

About (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid

(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid (PubChem CID 25012986) has the molecular formula C23H28N3O4PS and a molecular weight of 473.54 g/mol. Its IUPAC name is (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid
• PubChem CID: 25012986
• Molecular Formula: C23H28N3O4PS
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.15
• IUPAC Name: (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid
• SMILES: CC(c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)P(=O)(O)OCC(C)(C)N
• InChI: InChI=1S/C23H28N3O4PS/c1-15(31(28,29)30-14-23(2,3)25)16-6-8-17(9-7-16)22(27)26-20-13-18(10-11-19(20)24)21-5-4-12-32-21/h4-13,15H,14,24-25H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: MNNNMBYAFBDMLO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 127.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid?

The IUPAC name of (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid (CID 25012986) is (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid.

What is the SMILES notation for (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid?

The canonical SMILES for (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid is CC(c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)P(=O)(O)OCC(C)(C)N.

What is the InChIKey of (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid?

The InChIKey is MNNNMBYAFBDMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O4PS/c1-15(31(28,29)30-14-23(2,3)25)16-6-8-17(9-7-16)22(27)26-20-13-18(10-11-19(20)24)21-5-4-12-32-21/h4-13,15H,14,24-25H2,1-3H3,(H,26,27)(H,28,29).

What are the key properties of (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid?

(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid has a molecular weight of 473.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid is sourced from PubChem (CID 25012986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).