ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate

C27H30FNO3 — CID 10950163

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H30FNO3/c1-4-32-27(30)18-25(23-15-16-26(31-3)24(28)17-23)29(19-21-11-7-5-8-12-21)20(2)22-13-9-6-10-14-22/h5-17,20,25H,4,18-19H2,1-3H3/t20-,25+/m1/s1
InChIKeyBNNATKWJKFKEMX-NLFFAJNJSA-N
MW435.54 g/mol
LogP6.09
Rot. Bonds10

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate (PubChem CID 10950163) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
PubChem CID10950163
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H30FNO3/c1-4-32-27(30)18-25(23-15-16-26(31-3)24(28)17-23)29(19-21-11-7-5-8-12-21)20(2)22-13-9-6-10-14-22/h5-17,20,25H,4,18-19H2,1-3H3/t20-,25+/m1/s1
InChIKeyBNNATKWJKFKEMX-NLFFAJNJSA-N
XLogP6.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
CID 57131511
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
CID 175563101
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)-4-methylphenyl]propanoate
CID 151016640
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate
CID 140935942
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135367293
3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135367308
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
CID 134868833
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate (CID 10950163) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is BNNATKWJKFKEMX-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-4-32-27(30)18-25(23-15-16-26(31-3)24(28)17-23)29(19-21-11-7-5-8-12-21)20(2)22-13-9-6-10-14-22/h5-17,20,25H,4,18-19H2,1-3H3/t20-,25+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 435.54 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 10950163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).