3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid

C29H34N2O6 — CID 167742192

About 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid

3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid (PubChem CID 167742192) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid
• PubChem CID: 167742192
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC2(CCC(=O)O)CC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C1)C2
• InChI: InChI=1S/C29H34N2O6/c1-27(2,3)37-26(35)31-17-28(13-12-24(32)33)15-29(16-28,18-31)30-25(34)36-14-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,23H,12-18H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: JYUPAIYDOXSOSF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid?

The IUPAC name of 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid (CID 167742192) is 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid?

The canonical SMILES for 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid is CC(C)(C)OC(=O)N1CC2(CCC(=O)O)CC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C1)C2.

What is the InChIKey of 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid?

The InChIKey is JYUPAIYDOXSOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-27(2,3)37-26(35)31-17-28(13-12-24(32)33)15-29(16-28,18-31)30-25(34)36-14-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,23H,12-18H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid?

3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid has a molecular weight of 506.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptan-1-yl]propanoic acid is sourced from PubChem (CID 167742192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).