tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate

C32H37F3N2O9S — CID 176903786

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate (PubChem CID 176903786) has the molecular formula C32H37F3N2O9S and a molecular weight of 682.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate
• PubChem CID: 176903786
• Molecular Formula: C32H37F3N2O9S
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.22
• IUPAC Name: tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC=NS(=O)(=O)CCC(O)(c1ccc(-c2ccc3ccc(=O)oc3c2)cc1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H37F3N2O9S/c1-29(2,3)45-27(39)24(37-28(40)46-30(4,5)6)15-17-36-47(42,43)18-16-31(41,32(33,34)35)23-12-9-20(10-13-23)22-8-7-21-11-14-26(38)44-25(21)19-22/h7-14,17,19,24,41H,15-16,18H2,1-6H3,(H,37,40)/t24-,31?/m0/s1
• InChIKey: KTFQTJYZACYSGI-ACXKHFGCSA-N
• XLogP: 5.63
• TPSA: 161.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate (CID 176903786) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate is CC(C)(C)OC(=O)N[C@@H](CC=NS(=O)(=O)CCC(O)(c1ccc(-c2ccc3ccc(=O)oc3c2)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-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate?

The InChIKey is KTFQTJYZACYSGI-ACXKHFGCSA-N. The full InChI is InChI=1S/C32H37F3N2O9S/c1-29(2,3)45-27(39)24(37-28(40)46-30(4,5)6)15-17-36-47(42,43)18-16-31(41,32(33,34)35)23-12-9-20(10-13-23)22-8-7-21-11-14-26(38)44-25(21)19-22/h7-14,17,19,24,41H,15-16,18H2,1-6H3,(H,37,40)/t24-,31?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate?

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate has a molecular weight of 682.71 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxy-3-[4-(2-oxochromen-7-yl)phenyl]butyl]sulfonyliminobutanoate is sourced from PubChem (CID 176903786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).