tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate

C24H39N3O5 — CID 18017261

About tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 18017261) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017261
• Molecular Formula: C24H39N3O5
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.29
• IUPAC Name: tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1O)N(CCC)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H39N3O5/c1-8-11-17(4)26-22(30)20(18-13-10-12-16(3)21(18)29)27(14-9-2)19(28)15-25-23(31)32-24(5,6)7/h10,12-13,17,20,29H,8-9,11,14-15H2,1-7H3,(H,25,31)(H,26,30)
• InChIKey: SARVPOAVUMDCIR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate (CID 18017261) is tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1O)N(CCC)C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate?

The InChIKey is SARVPOAVUMDCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-8-11-17(4)26-22(30)20(18-13-10-12-16(3)21(18)29)27(14-9-2)19(28)15-25-23(31)32-24(5,6)7/h10,12-13,17,20,29H,8-9,11,14-15H2,1-7H3,(H,25,31)(H,26,30).

What are the key properties of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).