ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate

C26H28FNO2 — CID 15453755

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(23-15-10-16-24(27)17-23)28(19-21-11-6-4-7-12-21)20(2)22-13-8-5-9-14-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyMCOXVMWFHVLEJI-NLFFAJNJSA-N
MW405.51 g/mol
LogP6.08
Rot. Bonds9

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate (PubChem CID 15453755) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
PubChem CID15453755
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(23-15-10-16-24(27)17-23)28(19-21-11-6-4-7-12-21)20(2)22-13-8-5-9-14-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyMCOXVMWFHVLEJI-NLFFAJNJSA-N
XLogP6.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate (CID 15453755) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate is CCOC(=O)C[C@@H](c1cccc(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is MCOXVMWFHVLEJI-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-3-30-26(29)18-25(23-15-10-16-24(27)17-23)28(19-21-11-6-4-7-12-21)20(2)22-13-8-5-9-14-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 405.51 g/mol, XLogP of 6.08, 9 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-fluorophenyl)propanoate is sourced from PubChem (CID 15453755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).