dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate

C16H22O4S — CID 52951836

IUPACdimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)[C@@](C)(SC)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-11(13(14(17)19-3)15(18)20-4)16(2,21-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3/t11-,16-/m1/s1
InChIKeyJQGNPXNJKKQVKP-BDJLRTHQSA-N
MW310.42 g/mol
LogP2.86
Rot. Bonds6

About dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate

dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate (PubChem CID 52951836) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate
PubChem CID52951836
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namedimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)[C@@](C)(SC)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-11(13(14(17)19-3)15(18)20-4)16(2,21-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3/t11-,16-/m1/s1
InChIKeyJQGNPXNJKKQVKP-BDJLRTHQSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Valeric acid, 4-phenyl-, methyl ester
CID 570682
1,3-Dimethyl 2-(phenylmethyl)propanedioate
CID 10900856
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Dimethyl phenylpropanedioate
CID 343880
Dimethyl 2-(4-fluorobenzyl)malonate
CID 2781576
Diethyl [2-(2,4-difluorophenyl) prop-2-en-1-yl]malonate
CID 9904855

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate (CID 52951836) is dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C)[C@@](C)(SC)c1ccccc1.
What is the InChIKey of dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate?
The InChIKey is JQGNPXNJKKQVKP-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(13(14(17)19-3)15(18)20-4)16(2,21-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3/t11-,16-/m1/s1.
What are the key properties of dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate?
dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate has a molecular weight of 310.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3R)-3-methylsulfanyl-3-phenylbutan-2-yl]propanedioate is sourced from PubChem (CID 52951836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).