2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid

C32H32N2O6 — CID 90461276

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid (PubChem CID 90461276) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
• PubChem CID: 90461276
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
• InChI: InChI=1S/C32H32N2O6/c1-32(2,3)40-29(35)18-34-17-20(21-10-8-9-15-28(21)34)16-27(30(36)37)33-31(38)39-19-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h4-15,17,26-27H,16,18-19H2,1-3H3,(H,33,38)(H,36,37)
• InChIKey: ILPINSZVEVYSEL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid (CID 90461276) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid is CC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?

The InChIKey is ILPINSZVEVYSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-32(2,3)40-29(35)18-34-17-20(21-10-8-9-15-28(21)34)16-27(30(36)37)33-31(38)39-19-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h4-15,17,26-27H,16,18-19H2,1-3H3,(H,33,38)(H,36,37).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid has a molecular weight of 540.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 90461276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).