tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate

C27H33N3O7S — CID 86588234

About tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate

tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate (PubChem CID 86588234) has the molecular formula C27H33N3O7S and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
• PubChem CID: 86588234
• Molecular Formula: C27H33N3O7S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.20
• IUPAC Name: tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
• SMILES: CON(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1OCCc1cccc2ncccc12
• InChI: InChI=1S/C27H33N3O7S/c1-27(2,3)37-25(31)18-22(26(32)30(4)35-5)29-38(33,34)24-14-7-6-13-23(24)36-17-15-19-10-8-12-21-20(19)11-9-16-28-21/h6-14,16,22,29H,15,17-18H2,1-5H3/t22-/m0/s1
• InChIKey: YYWHBQJFVYDVJM-QFIPXVFZSA-N
• XLogP: 3.25
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate?

The IUPAC name of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate (CID 86588234) is tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate.

What is the SMILES notation for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate?

The canonical SMILES for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate is CON(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1OCCc1cccc2ncccc12.

What is the InChIKey of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate?

The InChIKey is YYWHBQJFVYDVJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O7S/c1-27(2,3)37-25(31)18-22(26(32)30(4)35-5)29-38(33,34)24-14-7-6-13-23(24)36-17-15-19-10-8-12-21-20(19)11-9-16-28-21/h6-14,16,22,29H,15,17-18H2,1-5H3/t22-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate?

tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate has a molecular weight of 543.64 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 86588234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).