tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H39N3O4S — CID 18055434

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055434) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055434
• Molecular Formula: C24H39N3O4S
• Molecular Weight: 465.66 g/mol
• Exact Mass: 465.27
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C24H39N3O4S/c1-10-27(21(29)18(14-32)25-22(30)31-24(7,8)9)19(20(28)26-23(4,5)6)17-12-15(2)11-16(3)13-17/h11-13,18-19,32H,10,14H2,1-9H3,(H,25,30)(H,26,28)
• InChIKey: VVNCTZOZDSEERO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055434) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is VVNCTZOZDSEERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-10-27(21(29)18(14-32)25-22(30)31-24(7,8)9)19(20(28)26-23(4,5)6)17-12-15(2)11-16(3)13-17/h11-13,18-19,32H,10,14H2,1-9H3,(H,25,30)(H,26,28).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 465.66 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).