tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C25H40N2O8S — CID 177191477

About tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 177191477) has the molecular formula C25H40N2O8S and a molecular weight of 528.67 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 177191477
• Molecular Formula: C25H40N2O8S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.25
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C=N/N=C(\OCSC)c1ccc(OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C25H40N2O8S/c1-25(2,3)35-23(28)10-11-29-12-13-30-14-15-31-16-17-32-18-19-33-22-8-6-21(7-9-22)24(27-26-4)34-20-36-5/h6-9H,4,10-20H2,1-3,5H3/b27-24-
• InChIKey: BQQUHVKWVPAPIP-PNHLSOANSA-N
• XLogP: 3.56
• TPSA: 106.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': '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 tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 177191477) is tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C=N/N=C(\OCSC)c1ccc(OCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is BQQUHVKWVPAPIP-PNHLSOANSA-N. The full InChI is InChI=1S/C25H40N2O8S/c1-25(2,3)35-23(28)10-11-29-12-13-30-14-15-31-16-17-32-18-19-33-22-8-6-21(7-9-22)24(27-26-4)34-20-36-5/h6-9H,4,10-20H2,1-3,5H3/b27-24-.

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 528.67 g/mol, XLogP of 3.56, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[4-[(Z)-N-(methylideneamino)-C-(methylsulfanylmethoxy)carbonimidoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 177191477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).