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

C32H32FNO2 — CID 140935466

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(-c2cccc(F)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C32H32FNO2/c1-3-36-32(35)22-31(29-18-10-16-27(20-29)28-17-11-19-30(33)21-28)34(23-25-12-6-4-7-13-25)24(2)26-14-8-5-9-15-26/h4-21,24,31H,3,22-23H2,1-2H3/t24-,31+/m1/s1
InChIKeyJTWWSWXAGKCCBV-XJFCNFDWSA-N
MW481.61 g/mol
LogP7.75
Rot. Bonds10

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

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate (PubChem CID 140935466) 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-[3-(3-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate
PubChem CID140935466
Molecular FormulaC32H32FNO2
Molecular Weight481.61 g/mol
Exact Mass481.24
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1cccc(-c2cccc(F)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C32H32FNO2/c1-3-36-32(35)22-31(29-18-10-16-27(20-29)28-17-11-19-30(33)21-28)34(23-25-12-6-4-7-13-25)24(2)26-14-8-5-9-15-26/h4-21,24,31H,3,22-23H2,1-2H3/t24-,31+/m1/s1
InChIKeyJTWWSWXAGKCCBV-XJFCNFDWSA-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-[3-(3-fluorophenyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate (CID 140935466) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate is CCOC(=O)C[C@@H](c1cccc(-c2cccc(F)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate?
The InChIKey is JTWWSWXAGKCCBV-XJFCNFDWSA-N. The full InChI is InChI=1S/C32H32FNO2/c1-3-36-32(35)22-31(29-18-10-16-27(20-29)28-17-11-19-30(33)21-28)34(23-25-12-6-4-7-13-25)24(2)26-14-8-5-9-15-26/h4-21,24,31H,3,22-23H2,1-2H3/t24-,31+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]propanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(3-fluorophenyl)phenyl]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-[3-(3-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 140935466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).