3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H29NO6 — CID 170882543

About 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882543) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882543
• Molecular Formula: C31H29NO6
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCc1ccc(OCc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)cc1
• InChI: InChI=1S/C31H29NO6/c1-2-20-11-13-21(14-12-20)36-18-23-16-15-22(38-23)17-29(30(33)34)32-31(35)37-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-16,28-29H,2,17-19H2,1H3,(H,32,35)(H,33,34)
• InChIKey: CSRZYBAUMMVVAB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882543) is 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCc1ccc(OCc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)cc1.

What is the InChIKey of 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is CSRZYBAUMMVVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO6/c1-2-20-11-13-21(14-12-20)36-18-23-16-15-22(38-23)17-29(30(33)34)32-31(35)37-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-16,28-29H,2,17-19H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 511.57 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).