tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C23H37N3O5S — CID 18055256

About tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055256) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055256
• Molecular Formula: C23H37N3O5S
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.25
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H37N3O5S/c1-8-9-15(3)24-20(28)19(16-10-11-18(27)14(2)12-16)26(7)21(29)17(13-32)25-22(30)31-23(4,5)6/h10-12,15,17,19,27,32H,8-9,13H2,1-7H3,(H,24,28)(H,25,30)
• InChIKey: OZQIDMBDBKRQJY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055256) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is OZQIDMBDBKRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5S/c1-8-9-15(3)24-20(28)19(16-10-11-18(27)14(2)12-16)26(7)21(29)17(13-32)25-22(30)31-23(4,5)6/h10-12,15,17,19,27,32H,8-9,13H2,1-7H3,(H,24,28)(H,25,30).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 467.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).