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

C24H25NO2S — CID 134956611

IUPACethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Sc1ccc(C)cc1)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C24H25NO2S/c1-3-27-24(26)23(28-21-16-14-18(2)15-17-21)22(19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-17,22-23,25H,3H2,1-2H3/t22-,23+/m0/s1
InChIKeyNVHXASDGOOECNH-XZOQPEGZSA-N
MW391.54 g/mol
LogP5.87
Rot. Bonds8

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

ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate (PubChem CID 134956611) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
PubChem CID134956611
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Nameethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Sc1ccc(C)cc1)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C24H25NO2S/c1-3-27-24(26)23(28-21-16-14-18(2)15-17-21)22(19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-17,22-23,25H,3H2,1-2H3/t22-,23+/m0/s1
InChIKeyNVHXASDGOOECNH-XZOQPEGZSA-N
XLogP5.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 53300447
Ethyl 3-anilino-3-phenylpropanoate
CID 10923588
methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
CID 132581119
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
Ethyl 2-{[4-(methylsulfanyl)phenyl]amino}-2-phenylacetate
CID 268133
Methyl 3-(N-phenylamino)-3-phenylpropionate
CID 11107929
ethyl (3R)-3-anilino-3-phenylpropanoate
CID 11086803
ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate
CID 14400789
methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
CID 132581117
Ethyl 2-[4-(dimethylamino)phenyl]-2-phenylsulfanylacetate
CID 134843013
ethyl 3-benzyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 134916149

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate (CID 134956611) is ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate is CCOC(=O)[C@H](Sc1ccc(C)cc1)[C@@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
The InChIKey is NVHXASDGOOECNH-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-3-27-24(26)23(28-21-16-14-18(2)15-17-21)22(19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-17,22-23,25H,3H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate?
ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate has a molecular weight of 391.54 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 134956611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).