tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C22H32N4O6 — CID 18033114

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033114) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033114
• Molecular Formula: C22H32N4O6
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.23
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)NC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N4O6/c1-21(2,3)25-18(29)17(14-8-7-9-15(28)12-14)26(11-10-23)19(30)16(13-27)24-20(31)32-22(4,5)6/h7-9,12,16-17,27-28H,11,13H2,1-6H3,(H,24,31)(H,25,29)
• InChIKey: QUSOJGWHOQDWRB-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 151.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033114) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)NC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.

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

The InChIKey is QUSOJGWHOQDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-21(2,3)25-18(29)17(14-8-7-9-15(28)12-14)26(11-10-23)19(30)16(13-27)24-20(31)32-22(4,5)6/h7-9,12,16-17,27-28H,11,13H2,1-6H3,(H,24,31)(H,25,29).

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

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).