tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate

C31H37F3N2O6S — CID 176903972

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate (PubChem CID 176903972) has the molecular formula C31H37F3N2O6S and a molecular weight of 622.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate
• PubChem CID: 176903972
• Molecular Formula: C31H37F3N2O6S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.23
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC=NS(=O)(=O)CCC(c1ccc(C#Cc2ccccc2)cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37F3N2O6S/c1-29(2,3)41-27(37)26(36-28(38)42-30(4,5)6)18-20-35-43(39,40)21-19-25(31(32,33)34)24-16-14-23(15-17-24)13-12-22-10-8-7-9-11-22/h7-11,14-17,20,25-26H,18-19,21H2,1-6H3,(H,36,38)/t25?,26-/m0/s1
• InChIKey: PIQRRZJOXVPTHV-AMVUTOCUSA-N
• XLogP: 6.15
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate (CID 176903972) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate.

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

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate is CC(C)(C)OC(=O)N[C@@H](CC=NS(=O)(=O)CCC(c1ccc(C#Cc2ccccc2)cc1)C(F)(F)F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate?

The InChIKey is PIQRRZJOXVPTHV-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H37F3N2O6S/c1-29(2,3)41-27(37)26(36-28(38)42-30(4,5)6)18-20-35-43(39,40)21-19-25(31(32,33)34)24-16-14-23(15-17-24)13-12-22-10-8-7-9-11-22/h7-11,14-17,20,25-26H,18-19,21H2,1-6H3,(H,36,38)/t25?,26-/m0/s1.

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate has a molecular weight of 622.71 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-[4-(2-phenylethynyl)phenyl]butyl]sulfonyliminobutanoate is sourced from PubChem (CID 176903972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).