tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C29H38F3N3O9S2 — CID 176903869

About tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 176903869) has the molecular formula C29H38F3N3O9S2 and a molecular weight of 693.76 g/mol. Its IUPAC name is tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 176903869
• Molecular Formula: C29H38F3N3O9S2
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.20
• IUPAC Name: tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC=NS(=O)(=O)CCC(O)(c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38F3N3O9S2/c1-26(2,3)43-24(36)23(34-25(37)44-27(4,5)6)16-18-33-45(39,40)19-17-28(38,29(30,31)32)20-12-14-21(15-13-20)35-46(41,42)22-10-8-7-9-11-22/h7-15,18,23,35,38H,16-17,19H2,1-6H3,(H,34,37)/t23-,28?/m0/s1
• InChIKey: SNGQCQYJIPRADR-UHFKCPIBSA-N
• XLogP: 4.65
• TPSA: 177.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 176903869) is tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CC=NS(=O)(=O)CCC(O)(c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is SNGQCQYJIPRADR-UHFKCPIBSA-N. The full InChI is InChI=1S/C29H38F3N3O9S2/c1-26(2,3)43-24(36)23(34-25(37)44-27(4,5)6)16-18-33-45(39,40)19-17-28(38,29(30,31)32)20-12-14-21(15-13-20)35-46(41,42)22-10-8-7-9-11-22/h7-15,18,23,35,38H,16-17,19H2,1-6H3,(H,34,37)/t23-,28?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 693.76 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[3-[4-(benzenesulfonamido)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonylimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 176903869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).