2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

C29H31NO6 — CID 170882468

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 170882468) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
• PubChem CID: 170882468
• Molecular Formula: C29H31NO6
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
• SMILES: COc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OCC(C)C
• InChI: InChI=1S/C29H31NO6/c1-18(2)16-35-26-13-12-19(15-27(26)34-3)14-25(28(31)32)30-29(33)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-13,15,18,24-25H,14,16-17H2,1-3H3,(H,30,33)(H,31,32)
• InChIKey: DPKUVRNGSUEZPX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid (CID 170882468) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid is COc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OCC(C)C.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?

The InChIKey is DPKUVRNGSUEZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-18(2)16-35-26-13-12-19(15-27(26)34-3)14-25(28(31)32)30-29(33)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-13,15,18,24-25H,14,16-17H2,1-3H3,(H,30,33)(H,31,32).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 489.57 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 170882468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).