tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

C24H39N3O5 — CID 18011681

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011681) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18011681
• Molecular Formula: C24H39N3O5
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.29
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccccc1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C24H39N3O5/c1-9-12-16(4)25-21(29)20(18-13-10-11-14-19(18)28)27(15(2)3)22(30)17(5)26-23(31)32-24(6,7)8/h10-11,13-17,20,28H,9,12H2,1-8H3,(H,25,29)(H,26,31)
• InChIKey: MINDLYDAXGLNRJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	3.89
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-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate (CID 18011681) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1O)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is MINDLYDAXGLNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-9-12-16(4)25-21(29)20(18-13-10-11-14-19(18)28)27(15(2)3)22(30)17(5)26-23(31)32-24(6,7)8/h10-11,13-17,20,28H,9,12H2,1-8H3,(H,25,29)(H,26,31).

What are the key properties of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).