tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C25H41N3O5S — CID 18028779

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028779) has the molecular formula C25H41N3O5S and a molecular weight of 495.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028779
• Molecular Formula: C25H41N3O5S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.28
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O
• InChI: InChI=1S/C25H41N3O5S/c1-16(2)28(22(31)18(14-15-34-9)26-23(32)33-25(6,7)8)20(21(30)27-24(3,4)5)17-12-10-11-13-19(17)29/h10-13,16,18,20,29H,14-15H2,1-9H3,(H,26,32)(H,27,30)
• InChIKey: SMKUJSIURSNXRS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	4.23
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-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028779) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SMKUJSIURSNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5S/c1-16(2)28(22(31)18(14-15-34-9)26-23(32)33-25(6,7)8)20(21(30)27-24(3,4)5)17-12-10-11-13-19(17)29/h10-13,16,18,20,29H,14-15H2,1-9H3,(H,26,32)(H,27,30).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 495.69 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).