tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

C23H36N4O6 — CID 18049301

About tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049301) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18049301
• Molecular Formula: C23H36N4O6
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.26
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccccc1O)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N4O6/c1-7-10-14(2)25-20(30)19(15-11-8-9-12-17(15)28)27(6)21(31)16(13-18(24)29)26-22(32)33-23(3,4)5/h8-9,11-12,14,16,19,28H,7,10,13H2,1-6H3,(H2,24,29)(H,25,30)(H,26,32)
• InChIKey: YNSNIEPKHAMKGY-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049301) is tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1O)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is YNSNIEPKHAMKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-7-10-14(2)25-20(30)19(15-11-8-9-12-17(15)28)27(6)21(31)16(13-18(24)29)26-22(32)33-23(3,4)5/h8-9,11-12,14,16,19,28H,7,10,13H2,1-6H3,(H2,24,29)(H,25,30)(H,26,32).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 464.56 g/mol, XLogP of 1.97, 10 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-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).