ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate

C39H43F4NO4 — CID 161436729

IUPACethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cc(-c2c(C)cccc2F)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2F)cc(C)c1F
InChIInChI=1S/C20H22F2O2.C19H21F2NO2/c1-5-24-18(23)10-13(3)16-11-15(9-14(4)20(16)22)19-12(2)7-6-8-17(19)21;1-4-24-17(23)10-16(22)14-9-13(8-12(3)19(14)21)18-11(2)6-5-7-15(18)20/h6-9,11,13H,5,10H2,1-4H3;5-9,16H,4,10,22H2,1-3H3/t13-;16-/m00/s1
InChIKeyVYSYRNYHDDEOGB-JNAHBCPVSA-N
MW665.77 g/mol
LogP9.51
Rot. Bonds10

About ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate

ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate (PubChem CID 161436729) has the molecular formula C39H43F4NO4 and a molecular weight of 665.77 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
PubChem CID161436729
Molecular FormulaC39H43F4NO4
Molecular Weight665.77 g/mol
Exact Mass665.31
IUPAC Nameethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cc(-c2c(C)cccc2F)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2F)cc(C)c1F
InChIInChI=1S/C20H22F2O2.C19H21F2NO2/c1-5-24-18(23)10-13(3)16-11-15(9-14(4)20(16)22)19-12(2)7-6-8-17(19)21;1-4-24-17(23)10-16(22)14-9-13(8-12(3)19(14)21)18-11(2)6-5-7-15(18)20/h6-9,11,13H,5,10H2,1-4H3;5-9,16H,4,10,22H2,1-3H3/t13-;16-/m00/s1
InChIKeyVYSYRNYHDDEOGB-JNAHBCPVSA-N
XLogP9.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate with MolForge

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Related Compounds

ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
CID 157265274
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
CID 156728439
ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
CID 158327791
2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171825652
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl 3-amino-3-[2-fluoro-5-(3-fluoro-2-methylphenyl)-3,4-dimethylphenyl]propanoate
CID 175326987
ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
CID 176788939
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate?
The IUPAC name of ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate (CID 161436729) is ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate is CCOC(=O)C[C@H](C)c1cc(-c2c(C)cccc2F)cc(C)c1F.CCOC(=O)C[C@H](N)c1cc(-c2c(C)cccc2F)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate?
The InChIKey is VYSYRNYHDDEOGB-JNAHBCPVSA-N. The full InChI is InChI=1S/C20H22F2O2.C19H21F2NO2/c1-5-24-18(23)10-13(3)16-11-15(9-14(4)20(16)22)19-12(2)7-6-8-17(19)21;1-4-24-17(23)10-16(22)14-9-13(8-12(3)19(14)21)18-11(2)6-5-7-15(18)20/h6-9,11,13H,5,10H2,1-4H3;5-9,16H,4,10,22H2,1-3H3/t13-;16-/m00/s1.
What are the key properties of ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate?
ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate has a molecular weight of 665.77 g/mol, XLogP of 9.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate is sourced from PubChem (CID 161436729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).