tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C24H37N3O5S — CID 18027698

About tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027698) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027698
• Molecular Formula: C24H37N3O5S
• Molecular Weight: 479.64 g/mol
• Exact Mass: 479.25
• IUPAC Name: tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1
• InChI: InChI=1S/C24H37N3O5S/c1-8-13-27(20(21(29)25-16(2)3)17-10-9-11-18(28)15-17)22(30)19(12-14-33-7)26-23(31)32-24(4,5)6/h8-11,15-16,19-20,28H,1,12-14H2,2-7H3,(H,25,29)(H,26,31)
• InChIKey: LKYKJOFBKMPOMD-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027698) is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LKYKJOFBKMPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-8-13-27(20(21(29)25-16(2)3)17-10-9-11-18(28)15-17)22(30)19(12-14-33-7)26-23(31)32-24(4,5)6/h8-11,15-16,19-20,28H,1,12-14H2,2-7H3,(H,25,29)(H,26,31).

What are the key properties of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 479.64 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).