tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H41NO9 — CID 101369199

About tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 101369199) has the molecular formula C28H41NO9 and a molecular weight of 535.63 g/mol. Its IUPAC name is tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 101369199
• Molecular Formula: C28H41NO9
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.28
• IUPAC Name: tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)OC1=C(OC(C)C)C(O)(C(Cc2ccc(O)cc2)(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C28H41NO9/c1-16(2)35-20-21(31)28(34,22(20)36-17(3)4)27(23(32)37-25(5,6)7,29-24(33)38-26(8,9)10)15-18-11-13-19(30)14-12-18/h11-14,16-17,30,34H,15H2,1-10H3,(H,29,33)
• InChIKey: CRHNUUNJOTWNKR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 101369199) is tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)OC1=C(OC(C)C)C(O)(C(Cc2ccc(O)cc2)(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is CRHNUUNJOTWNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO9/c1-16(2)35-20-21(31)28(34,22(20)36-17(3)4)27(23(32)37-25(5,6)7,29-24(33)38-26(8,9)10)15-18-11-13-19(30)14-12-18/h11-14,16-17,30,34H,15H2,1-10H3,(H,29,33).

What are the key properties of tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 535.63 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-hydroxy-4-oxo-2,3-di(propan-2-yloxy)cyclobut-2-en-1-yl]-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 101369199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).