methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate

C29H26FNO2S — CID 132581119

IUPACmethyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C29H26FNO2S/c1-21-13-19-26(20-14-21)34-29(28(32)33-2,23-9-5-3-6-10-23)27(22-15-17-24(30)18-16-22)31-25-11-7-4-8-12-25/h3-20,27,31H,1-2H3/t27-,29+/m0/s1
InChIKeyWPCRXZMOEKGUFI-LMSSTIIKSA-N
MW471.60 g/mol
LogP7.15
Rot. Bonds8

About methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate

methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate (PubChem CID 132581119) has the molecular formula C29H26FNO2S and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
PubChem CID132581119
Molecular FormulaC29H26FNO2S
Molecular Weight471.60 g/mol
Exact Mass471.17
IUPAC Namemethyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C29H26FNO2S/c1-21-13-19-26(20-14-21)34-29(28(32)33-2,23-9-5-3-6-10-23)27(22-15-17-24(30)18-16-22)31-25-11-7-4-8-12-25/h3-20,27,31H,1-2H3/t27-,29+/m0/s1
InChIKeyWPCRXZMOEKGUFI-LMSSTIIKSA-N
XLogP7.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
CID 134956280
methyl (2R,3S)-3-anilino-2-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956281
Methyl 3-anilino-2-(3-fluorophenyl)propanoate
CID 91070285
methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
CID 132581117
tert-butyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956282
ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956611
methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
CID 134956763
Methyl 2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991400
Methyl 2-(3-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60993738
Methyl 2-(2-fluoroanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60994885
Methyl 3-(2-fluoroanilino)-2-phenylpropanoate
CID 64564790
Methyl 3-(3-fluoroanilino)-2-phenylpropanoate
CID 64565831

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate (CID 132581119) is methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate is COC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
The InChIKey is WPCRXZMOEKGUFI-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H26FNO2S/c1-21-13-19-26(20-14-21)34-29(28(32)33-2,23-9-5-3-6-10-23)27(22-15-17-24(30)18-16-22)31-25-11-7-4-8-12-25/h3-20,27,31H,1-2H3/t27-,29+/m0/s1.
What are the key properties of methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate has a molecular weight of 471.60 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate is sourced from PubChem (CID 132581119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).