tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C23H35N3O5S — CID 18057638

About tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057638) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18057638
• Molecular Formula: C23H35N3O5S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.23
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: CC(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C23H35N3O5S/c1-14(2)24-20(28)19(15-9-11-17(27)12-10-15)26(16-7-6-8-16)21(29)18(13-32)25-22(30)31-23(3,4)5/h9-12,14,16,18-19,27,32H,6-8,13H2,1-5H3,(H,24,28)(H,25,30)
• InChIKey: XHYFNWIHJBPDDB-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	3.16
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-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057638) is tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CC(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is XHYFNWIHJBPDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-14(2)24-20(28)19(15-9-11-17(27)12-10-15)26(16-7-6-8-16)21(29)18(13-32)25-22(30)31-23(3,4)5/h9-12,14,16,18-19,27,32H,6-8,13H2,1-5H3,(H,24,28)(H,25,30).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 465.62 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).