ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate

C35H39NO2 — CID 151016640

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate (PubChem CID 151016640) has the molecular formula C35H39NO2 and a molecular weight of 505.70 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate
• PubChem CID: 151016640
• Molecular Formula: C35H39NO2
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.30
• IUPAC Name: ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(C)c(-c2c(C)cccc2C)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C35H39NO2/c1-6-38-34(37)23-33(31-21-20-25(2)32(22-31)35-26(3)14-13-15-27(35)4)36(24-29-16-9-7-10-17-29)28(5)30-18-11-8-12-19-30/h7-22,28,33H,6,23-24H2,1-5H3/t28-,33+/m1/s1
• InChIKey: LXFDHHNREMSHOQ-YDYNHKSESA-N
• XLogP: 8.54
• 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	505.70
LogP ≤ 5	8.54
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)-4-methylphenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate (CID 151016640) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate is CCOC(=O)C[C@@H](c1ccc(C)c(-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)-4-methylphenyl]propanoate?

The InChIKey is LXFDHHNREMSHOQ-YDYNHKSESA-N. The full InChI is InChI=1S/C35H39NO2/c1-6-38-34(37)23-33(31-21-20-25(2)32(22-31)35-26(3)14-13-15-27(35)4)36(24-29-16-9-7-10-17-29)28(5)30-18-11-8-12-19-30/h7-22,28,33H,6,23-24H2,1-5H3/t28-,33+/m1/s1.

What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate?

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate has a molecular weight of 505.70 g/mol, XLogP of 8.54, 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)-4-methylphenyl]propanoate is sourced from PubChem (CID 151016640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).