2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid

C28H27NO5 — CID 155695385

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid (PubChem CID 155695385) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
• PubChem CID: 155695385
• Molecular Formula: C28H27NO5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
• SMILES: C=CCOc1ccccc1CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H27NO5/c1-3-16-33-26-15-9-4-10-19(26)17-25(27(30)31)29(2)28(32)34-18-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h3-15,24-25H,1,16-18H2,2H3,(H,30,31)
• InChIKey: SIWHZEZTECQCOB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid (CID 155695385) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid is C=CCOc1ccccc1CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid?

The InChIKey is SIWHZEZTECQCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-16-33-26-15-9-4-10-19(26)17-25(27(30)31)29(2)28(32)34-18-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h3-15,24-25H,1,16-18H2,2H3,(H,30,31).

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid is sourced from PubChem (CID 155695385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).