ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate

C32H32FNO2 — CID 140935789

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(-c2ccccc2)c1F)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C32H32FNO2/c1-3-36-31(35)22-30(29-21-13-20-28(32(29)33)27-18-11-6-12-19-27)34(23-25-14-7-4-8-15-25)24(2)26-16-9-5-10-17-26/h4-21,24,30H,3,22-23H2,1-2H3/t24-,30+/m1/s1
InChIKeyCKQCGAOJTATGAJ-HLADLETHSA-N
MW481.61 g/mol
LogP7.75
Rot. Bonds10

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate (PubChem CID 140935789) has the molecular formula C32H32FNO2 and a molecular weight of 481.61 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
PubChem CID140935789
Molecular FormulaC32H32FNO2
Molecular Weight481.61 g/mol
Exact Mass481.24
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(-c2ccccc2)c1F)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C32H32FNO2/c1-3-36-31(35)22-30(29-21-13-20-28(32(29)33)27-18-11-6-12-19-27)34(23-25-14-7-4-8-15-25)24(2)26-16-9-5-10-17-26/h4-21,24,30H,3,22-23H2,1-2H3/t24-,30+/m1/s1
InChIKeyCKQCGAOJTATGAJ-HLADLETHSA-N
XLogP7.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate (CID 140935789) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate is CCOC(=O)C[C@@H](c1cccc(-c2ccccc2)c1F)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate?
The InChIKey is CKQCGAOJTATGAJ-HLADLETHSA-N. The full InChI is InChI=1S/C32H32FNO2/c1-3-36-31(35)22-30(29-21-13-20-28(32(29)33)27-18-11-6-12-19-27)34(23-25-14-7-4-8-15-25)24(2)26-16-9-5-10-17-26/h4-21,24,30H,3,22-23H2,1-2H3/t24-,30+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-phenylphenyl)propanoate has a molecular weight of 481.61 g/mol, XLogP of 7.75, 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-(2-fluoro-3-phenylphenyl)propanoate is sourced from PubChem (CID 140935789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).