tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

C20H31N3O6 — CID 18016883

About tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016883) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18016883
• Molecular Formula: C20H31N3O6
• Molecular Weight: 409.48 g/mol
• Exact Mass: 409.22
• IUPAC Name: tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)NC(=O)C(c1ccc(O)cc1)N(CCO)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H31N3O6/c1-13(2)22-18(27)17(14-6-8-15(25)9-7-14)23(10-11-24)16(26)12-21-19(28)29-20(3,4)5/h6-9,13,17,24-25H,10-12H2,1-5H3,(H,21,28)(H,22,27)
• InChIKey: AWVZXVJEYNERDG-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.48
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18016883) is tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is CC(C)NC(=O)C(c1ccc(O)cc1)N(CCO)C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is AWVZXVJEYNERDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-13(2)22-18(27)17(14-6-8-15(25)9-7-14)23(10-11-24)16(26)12-21-19(28)29-20(3,4)5/h6-9,13,17,24-25H,10-12H2,1-5H3,(H,21,28)(H,22,27).

What are the key properties of tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 409.48 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).