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

C23H34N4O6 — CID 18050498

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

tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050498) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050498
• Molecular Formula: C23H34N4O6
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.25
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1
• InChI: InChI=1S/C23H34N4O6/c1-7-11-27(19(20(30)25-14(2)3)15-9-8-10-16(28)12-15)21(31)17(13-18(24)29)26-22(32)33-23(4,5)6/h7-10,12,14,17,19,28H,1,11,13H2,2-6H3,(H2,24,29)(H,25,30)(H,26,32)
• InChIKey: WLEJBJMHNYWKMO-UHFFFAOYSA-N
• XLogP: 1.74
• 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	462.55
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18050498) is tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is C=CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1.

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

The InChIKey is WLEJBJMHNYWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-7-11-27(19(20(30)25-14(2)3)15-9-8-10-16(28)12-15)21(31)17(13-18(24)29)26-22(32)33-23(4,5)6/h7-10,12,14,17,19,28H,1,11,13H2,2-6H3,(H2,24,29)(H,25,30)(H,26,32).

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

tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 1.74, 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-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).