2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

C30H31NO5 — CID 170883090

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 170883090) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
• PubChem CID: 170883090
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
• SMILES: CCCOc1cc2c(cc1CC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)CCC2
• InChI: InChI=1S/C30H31NO5/c1-2-14-35-28-17-20-9-7-8-19(20)15-21(28)16-27(29(32)33)31-30(34)36-18-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-6,10-13,15,17,26-27H,2,7-9,14,16,18H2,1H3,(H,31,34)(H,32,33)
• InChIKey: XHWPFOQBEZYKQW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 170883090) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid is CCCOc1cc2c(cc1CC(NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)CCC2.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?

The InChIKey is XHWPFOQBEZYKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-2-14-35-28-17-20-9-7-8-19(20)15-21(28)16-27(29(32)33)31-30(34)36-18-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-6,10-13,15,17,26-27H,2,7-9,14,16,18H2,1H3,(H,31,34)(H,32,33).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-propoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 170883090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).