ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate

C34H36FNO2 — CID 140935634

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate (PubChem CID 140935634) has the molecular formula C34H36FNO2 and a molecular weight of 509.67 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate
• PubChem CID: 140935634
• Molecular Formula: C34H36FNO2
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.27
• IUPAC Name: ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1cc(F)cc(-c2c(C)cccc2C)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C34H36FNO2/c1-5-38-33(37)22-32(29-19-30(21-31(35)20-29)34-24(2)13-12-14-25(34)3)36(23-27-15-8-6-9-16-27)26(4)28-17-10-7-11-18-28/h6-21,26,32H,5,22-23H2,1-4H3/t26-,32+/m1/s1
• InChIKey: CRDOGCXGTUQKEL-DICHSLLOSA-N
• XLogP: 8.37
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate (CID 140935634) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate is CCOC(=O)C[C@@H](c1cc(F)cc(-c2c(C)cccc2C)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.

What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate?

The InChIKey is CRDOGCXGTUQKEL-DICHSLLOSA-N. The full InChI is InChI=1S/C34H36FNO2/c1-5-38-33(37)22-32(29-19-30(21-31(35)20-29)34-24(2)13-12-14-25(34)3)36(23-27-15-8-6-9-16-27)26(4)28-17-10-7-11-18-28/h6-21,26,32H,5,22-23H2,1-4H3/t26-,32+/m1/s1.

What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate?

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate has a molecular weight of 509.67 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoate is sourced from PubChem (CID 140935634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).