ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

C23H27F2NO5S — CID 174270589

IUPACethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)C[C@@](S)(NC(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2O)cc(C)c1F
InChIInChI=1S/C23H27F2NO5S/c1-6-30-19(28)12-23(32,26-21(29)31-22(3,4)5)17-10-14(9-13(2)20(17)25)16-11-15(24)7-8-18(16)27/h7-11,27,32H,6,12H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyVKOLIUKBJFBELA-QHCPKHFHSA-N
MW467.53 g/mol
LogP5.21
Rot. Bonds6

About ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (PubChem CID 174270589) has the molecular formula C23H27F2NO5S and a molecular weight of 467.53 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
PubChem CID174270589
Molecular FormulaC23H27F2NO5S
Molecular Weight467.53 g/mol
Exact Mass467.16
IUPAC Nameethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)C[C@@](S)(NC(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2O)cc(C)c1F
InChIInChI=1S/C23H27F2NO5S/c1-6-30-19(28)12-23(32,26-21(29)31-22(3,4)5)17-10-14(9-13(2)20(17)25)16-11-15(24)7-8-18(16)27/h7-11,27,32H,6,12H2,1-5H3,(H,26,29)/t23-/m0/s1
InChIKeyVKOLIUKBJFBELA-QHCPKHFHSA-N
XLogP5.21
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174014181
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171826263
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
tert-butyl N-[1-[1-(5-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 104582926
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 147262262
ethyl 3-amino-3-(2-chloro-4-fluorophenyl)butanoate
CID 79849164
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (CID 174270589) is ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is CCOC(=O)C[C@@](S)(NC(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2O)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The InChIKey is VKOLIUKBJFBELA-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27F2NO5S/c1-6-30-19(28)12-23(32,26-21(29)31-22(3,4)5)17-10-14(9-13(2)20(17)25)16-11-15(24)7-8-18(16)27/h7-11,27,32H,6,12H2,1-5H3,(H,26,29)/t23-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate has a molecular weight of 467.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 174270589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).