Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate

C₁₉H₂₉N₃O₄S — CID 88873514

About Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate

Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate (PubChem CID 88873514) has the molecular formula C₁₉H₂₉N₃O₄S and a molecular weight of 395.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
• PubChem CID: 88873514
• Molecular Formula: C₁₉H₂₉N₃O₄S
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.19
• IUPAC Name: tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
• SMILES: CCCCNC(=O)Sc1ccccc1C(=O)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-5-6-11-22-18(25)27-15-10-8-7-9-14(15)16(23)20-12-13-21-17(24)26-19(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: WDGMKIKGOQAGED-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?

The IUPAC name of Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate (CID 88873514) is tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?

The canonical SMILES for Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate is CCCCNC(=O)Sc1ccccc1C(=O)NCCNC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?

The InChIKey is WDGMKIKGOQAGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-5-6-11-22-18(25)27-15-10-8-7-9-14(15)16(23)20-12-13-21-17(24)26-19(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25).

What are the key properties of Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?

Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate has a molecular weight of 395.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 88873514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88873514 — identifiers, structure, computed properties (public domain)

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