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

C22H33N3O6 — CID 18033413

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

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18033413) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033413
• Molecular Formula: C22H33N3O6
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.24
• IUPAC Name: tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C22H33N3O6/c1-7-12-25(20(29)17(13-26)24-21(30)31-22(4,5)6)18(19(28)23-14(2)3)15-8-10-16(27)11-9-15/h7-11,14,17-18,26-27H,1,12-13H2,2-6H3,(H,23,28)(H,24,30)
• InChIKey: AYZABFVYYLGIAT-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	1.86
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-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18033413) is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1.

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

The InChIKey is AYZABFVYYLGIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-7-12-25(20(29)17(13-26)24-21(30)31-22(4,5)6)18(19(28)23-14(2)3)15-8-10-16(27)11-9-15/h7-11,14,17-18,26-27H,1,12-13H2,2-6H3,(H,23,28)(H,24,30).

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

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).