tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H33N3O6 — CID 18032489

About tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032489) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18032489
• Molecular Formula: C25H33N3O6
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.24
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O
• InChI: InChI=1S/C25H33N3O6/c1-5-28(23(32)19(16-29)27-24(33)34-25(2,3)4)21(18-13-9-10-14-20(18)30)22(31)26-15-17-11-7-6-8-12-17/h6-14,19,21,29-30H,5,15-16H2,1-4H3,(H,26,31)(H,27,33)
• InChIKey: MXMPIRSHRNWRBY-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 128.20 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	471.55
LogP ≤ 5	2.48
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-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032489) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is MXMPIRSHRNWRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-28(23(32)19(16-29)27-24(33)34-25(2,3)4)21(18-13-9-10-14-20(18)30)22(31)26-15-17-11-7-6-8-12-17/h6-14,19,21,29-30H,5,15-16H2,1-4H3,(H,26,31)(H,27,33).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).