S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate

C23H48N3O4PS — CID 89082764

About S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate

S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate (PubChem CID 89082764) has the molecular formula C23H48N3O4PS and a molecular weight of 493.70 g/mol. Its IUPAC name is S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate.

Molecular Properties

• Compound Name: S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate
• PubChem CID: 89082764
• Molecular Formula: C23H48N3O4PS
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.31
• IUPAC Name: S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate
• SMILES: CCOC(COP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)OCCSC(=O)/C(C)=C(\C)N
• InChI: InChI=1S/C23H48N3O4PS/c1-12-28-22(29-13-14-32-23(27)20(10)21(11)24)15-30-31(25(16(2)3)17(4)5)26(18(6)7)19(8)9/h16-19,22H,12-15,24H2,1-11H3/b21-20+
• InChIKey: KUSDFSSPTFNBIW-QZQOTICOSA-N
• XLogP: 5.36
• TPSA: 77.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate?

The IUPAC name of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate (CID 89082764) is S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate.

What is the SMILES notation for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate?

The canonical SMILES for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate is CCOC(COP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)OCCSC(=O)/C(C)=C(\C)N.

What is the InChIKey of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate?

The InChIKey is KUSDFSSPTFNBIW-QZQOTICOSA-N. The full InChI is InChI=1S/C23H48N3O4PS/c1-12-28-22(29-13-14-32-23(27)20(10)21(11)24)15-30-31(25(16(2)3)17(4)5)26(18(6)7)19(8)9/h16-19,22H,12-15,24H2,1-11H3/b21-20+.

What are the key properties of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate?

S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate has a molecular weight of 493.70 g/mol, XLogP of 5.36, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate is sourced from PubChem (CID 89082764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).