tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate

C24H38N4O6 — CID 18051833

About tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051833) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051833
• Molecular Formula: C24H38N4O6
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.28
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C)ccc1O
• InChI: InChI=1S/C24H38N4O6/c1-13(2)26-21(31)20(16-9-10-18(29)15(5)11-16)28(14(3)4)22(32)17(12-19(25)30)27-23(33)34-24(6,7)8/h9-11,13-14,17,20,29H,12H2,1-8H3,(H2,25,30)(H,26,31)(H,27,33)
• InChIKey: GMDHDOZMMFQFLB-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051833) is tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1cc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)C)ccc1O.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is GMDHDOZMMFQFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-13(2)26-21(31)20(16-9-10-18(29)15(5)11-16)28(14(3)4)22(32)17(12-19(25)30)27-23(33)34-24(6,7)8/h9-11,13-14,17,20,29H,12H2,1-8H3,(H2,25,30)(H,26,31)(H,27,33).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).