tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C28H37N3O6 — CID 18012139

About tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012139) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012139
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(C)c2O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C28H37N3O6/c1-17-9-7-12-22(24(17)32)23(25(33)30-19-13-15-21(36-6)16-14-19)31(20-10-8-11-20)26(34)18(2)29-27(35)37-28(3,4)5/h7,9,12-16,18,20,23,32H,8,10-11H2,1-6H3,(H,29,35)(H,30,33)
• InChIKey: JKZOOQDTFJMLGG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
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-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012139) is tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is JKZOOQDTFJMLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-17-9-7-12-22(24(17)32)23(25(33)30-19-13-15-21(36-6)16-14-19)31(20-10-8-11-20)26(34)18(2)29-27(35)37-28(3,4)5/h7,9,12-16,18,20,23,32H,8,10-11H2,1-6H3,(H,29,35)(H,30,33).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).