3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C30H31NO5 — CID 170883088

About 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170883088) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170883088
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2c1CCCC2
• InChI: InChI=1S/C30H31NO5/c1-2-35-28-16-15-19(20-9-3-8-14-25(20)28)17-27(29(32)33)31-30(34)36-18-26-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26/h4-7,10-13,15-16,26-27H,2-3,8-9,14,17-18H2,1H3,(H,31,34)(H,32,33)
• InChIKey: ZDWURGKDMADOFD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• 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 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170883088) is 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2c1CCCC2.

What is the InChIKey of 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is ZDWURGKDMADOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-2-35-28-16-15-19(20-9-3-8-14-25(20)28)17-27(29(32)33)31-30(34)36-18-26-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26/h4-7,10-13,15-16,26-27H,2-3,8-9,14,17-18H2,1H3,(H,31,34)(H,32,33).

What are the key properties of 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170883088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).