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

C30H29NO2S — CID 134956763

IUPACmethyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C30H29NO2S/c1-22-14-18-24(19-15-22)28(31-26-12-8-5-9-13-26)30(29(32)33-3,25-10-6-4-7-11-25)34-27-20-16-23(2)17-21-27/h4-21,28,31H,1-3H3/t28-,30+/m0/s1
InChIKeyLKGVCUSJFOLKOJ-MFMCTBQISA-N
MW467.63 g/mol
LogP7.32
Rot. Bonds8

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

methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate (PubChem CID 134956763) has the molecular formula C30H29NO2S and a molecular weight of 467.63 g/mol. Its IUPAC name is methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
PubChem CID134956763
Molecular FormulaC30H29NO2S
Molecular Weight467.63 g/mol
Exact Mass467.19
IUPAC Namemethyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C30H29NO2S/c1-22-14-18-24(19-15-22)28(31-26-12-8-5-9-13-26)30(29(32)33-3,25-10-6-4-7-11-25)34-27-20-16-23(2)17-21-27/h4-21,28,31H,1-3H3/t28-,30+/m0/s1
InChIKeyLKGVCUSJFOLKOJ-MFMCTBQISA-N
XLogP7.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
Methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine
CID 143944857
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 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
2-[3-[4-(3-Phenylpropylamino)phenyl]sulfanylphenyl]acetic acid
CID 9976897
Ethyl 2-[3-[4-(2-phenylethylamino)phenyl]sulfanylphenyl]acetate
CID 9977781

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate (CID 134956763) is methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate is COC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
The InChIKey is LKGVCUSJFOLKOJ-MFMCTBQISA-N. The full InChI is InChI=1S/C30H29NO2S/c1-22-14-18-24(19-15-22)28(31-26-12-8-5-9-13-26)30(29(32)33-3,25-10-6-4-7-11-25)34-27-20-16-23(2)17-21-27/h4-21,28,31H,1-3H3/t28-,30+/m0/s1.
What are the key properties of methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate?
methyl (2R,3S)-3-anilino-3-(4-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate has a molecular weight of 467.63 g/mol, XLogP of 7.32, 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-methylphenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate is sourced from PubChem (CID 134956763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).