methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate

C17H19NO2S — CID 64565618

IUPACmethyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
SMILESCOC(=O)C(CNc1ccc(SC)cc1)c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-20-17(19)16(13-6-4-3-5-7-13)12-18-14-8-10-15(21-2)11-9-14/h3-11,16,18H,12H2,1-2H3
InChIKeyMBXYJCRJUVJOHY-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate

methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate (PubChem CID 64565618) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
PubChem CID64565618
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
SMILESCOC(=O)C(CNc1ccc(SC)cc1)c1ccccc1
InChIInChI=1S/C17H19NO2S/c1-20-17(19)16(13-6-4-3-5-7-13)12-18-14-8-10-15(21-2)11-9-14/h3-11,16,18H,12H2,1-2H3
InChIKeyMBXYJCRJUVJOHY-UHFFFAOYSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 71871507
methyl 3-(2,6-difluoroanilino)-2-phenylpropanoate
CID 64565029
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623
methyl 3-(4-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64561132
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
methyl 3-(4-fluoro-2-iodoanilino)-2-phenylpropanoate
CID 79759348

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate?
The IUPAC name of methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate (CID 64565618) is methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate.
What is the SMILES notation for methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate?
The canonical SMILES for methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate is COC(=O)C(CNc1ccc(SC)cc1)c1ccccc1.
What is the InChIKey of methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate?
The InChIKey is MBXYJCRJUVJOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-17(19)16(13-6-4-3-5-7-13)12-18-14-8-10-15(21-2)11-9-14/h3-11,16,18H,12H2,1-2H3.
What are the key properties of methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate?
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate has a molecular weight of 301.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate is sourced from PubChem (CID 64565618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).