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

C29H27NO2S — CID 132581117

IUPACmethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO2S/c1-22-18-20-26(21-19-22)33-29(28(31)32-2,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)30-25-16-10-5-11-17-25/h3-21,27,30H,1-2H3/t27-,29+/m0/s1
InChIKeyUEAYDDRPJDIHPW-LMSSTIIKSA-N
MW453.61 g/mol
LogP7.01
Rot. Bonds8

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

methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate (PubChem CID 132581117) has the molecular formula C29H27NO2S and a molecular weight of 453.61 g/mol. Its IUPAC name is methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
PubChem CID132581117
Molecular FormulaC29H27NO2S
Molecular Weight453.61 g/mol
Exact Mass453.18
IUPAC Namemethyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C29H27NO2S/c1-22-18-20-26(21-19-22)33-29(28(31)32-2,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)30-25-16-10-5-11-17-25/h3-21,27,30H,1-2H3/t27-,29+/m0/s1
InChIKeyUEAYDDRPJDIHPW-LMSSTIIKSA-N
XLogP7.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate (CID 132581117) is methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate is COC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate?
The InChIKey is UEAYDDRPJDIHPW-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H27NO2S/c1-22-18-20-26(21-19-22)33-29(28(31)32-2,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)30-25-16-10-5-11-17-25/h3-21,27,30H,1-2H3/t27-,29+/m0/s1.
What are the key properties of methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate?
methyl (2R,3S)-3-anilino-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate has a molecular weight of 453.61 g/mol, XLogP of 7.01, 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-2-(4-methylphenyl)sulfanyl-2,3-diphenylpropanoate is sourced from PubChem (CID 132581117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).