methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate

C21H24O3S — CID 146167800

IUPACmethyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc([C@@H](C)C(=O)SCc2ccccc2)cc1
InChIInChI=1S/C21H24O3S/c1-15(20(22)24-3)13-17-9-11-19(12-10-17)16(2)21(23)25-14-18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyXMHWVGMHLULVDJ-JKSUJKDBSA-N
MW356.49 g/mol
LogP4.60
Rot. Bonds7

About methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate

methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 146167800) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate
PubChem CID146167800
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Namemethyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc([C@@H](C)C(=O)SCc2ccccc2)cc1
InChIInChI=1S/C21H24O3S/c1-15(20(22)24-3)13-17-9-11-19(12-10-17)16(2)21(23)25-14-18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyXMHWVGMHLULVDJ-JKSUJKDBSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate (CID 146167800) is methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1ccc([C@@H](C)C(=O)SCc2ccccc2)cc1.
What is the InChIKey of methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is XMHWVGMHLULVDJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24O3S/c1-15(20(22)24-3)13-17-9-11-19(12-10-17)16(2)21(23)25-14-18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate?
methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 356.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(2R)-1-benzylsulfanyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 146167800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).