tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate

C29H38N4O7S — CID 86588208

About tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate

tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate (PubChem CID 86588208) has the molecular formula C29H38N4O7S and a molecular weight of 586.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
• PubChem CID: 86588208
• Molecular Formula: C29H38N4O7S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.25
• IUPAC Name: tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
• SMILES: CON(C)C(=O)C[C@H](NS(=O)(=O)c1ccc(N(C)C)cc1OCCc1cccc2ncccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38N4O7S/c1-29(2,3)40-28(35)24(19-27(34)33(6)38-7)31-41(36,37)26-14-13-21(32(4)5)18-25(26)39-17-15-20-10-8-12-23-22(20)11-9-16-30-23/h8-14,16,18,24,31H,15,17,19H2,1-7H3/t24-/m0/s1
• InChIKey: YSBRZMMKLHLLAV-DEOSSOPVSA-N
• XLogP: 3.32
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate (CID 86588208) is tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate is CON(C)C(=O)C[C@H](NS(=O)(=O)c1ccc(N(C)C)cc1OCCc1cccc2ncccc12)C(=O)OC(C)(C)C.

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

The InChIKey is YSBRZMMKLHLLAV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H38N4O7S/c1-29(2,3)40-28(35)24(19-27(34)33(6)38-7)31-41(36,37)26-14-13-21(32(4)5)18-25(26)39-17-15-20-10-8-12-23-22(20)11-9-16-30-23/h8-14,16,18,24,31H,15,17,19H2,1-7H3/t24-/m0/s1.

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

tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate has a molecular weight of 586.71 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 86588208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).