tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate

C22H35N3O4S — CID 18056978

About tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056978) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18056978
• Molecular Formula: C22H35N3O4S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.23
• IUPAC Name: tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1
• InChI: InChI=1S/C22H35N3O4S/c1-7-13-25(20(27)17(14-30)24-21(28)29-22(4,5)6)18(19(26)23-15(2)3)16-11-9-8-10-12-16/h8-12,15,17-18,30H,7,13-14H2,1-6H3,(H,23,26)(H,24,28)
• InChIKey: LGLONLWKICOZJM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	3.31
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-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate (CID 18056978) is tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate is CCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1.

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

The InChIKey is LGLONLWKICOZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-7-13-25(20(27)17(14-30)24-21(28)29-22(4,5)6)18(19(26)23-15(2)3)16-11-9-8-10-12-16/h8-12,15,17-18,30H,7,13-14H2,1-6H3,(H,23,26)(H,24,28).

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

tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 437.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).