tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

C23H35N3O5 — CID 18017828

About tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18017828) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18017828
• Molecular Formula: C23H35N3O5
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.26
• IUPAC Name: tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1O
• InChI: InChI=1S/C23H35N3O5/c1-14(2)25-21(29)19(17-12-7-9-15(3)20(17)28)26(16-10-8-11-16)18(27)13-24-22(30)31-23(4,5)6/h7,9,12,14,16,19,28H,8,10-11,13H2,1-6H3,(H,24,30)(H,25,29)
• InChIKey: WEMUQQULONICSR-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18017828) is tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(C(=O)CNC(=O)OC(C)(C)C)C2CCC2)c1O.

What is the InChIKey of tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is WEMUQQULONICSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-14(2)25-21(29)19(17-12-7-9-15(3)20(17)28)26(16-10-8-11-16)18(27)13-24-22(30)31-23(4,5)6/h7,9,12,14,16,19,28H,8,10-11,13H2,1-6H3,(H,24,30)(H,25,29).

What are the key properties of tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).