dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate

C22H26O5S — CID 100977505

IUPACdimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CC(=O)SC(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C22H26O5S/c1-22(2,3)28-18(23)13-17(19(20(24)26-4)21(25)27-5)16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17,19H,13H2,1-5H3/t17-/m1/s1
InChIKeyYNGKBUIUEXIXBX-QGZVFWFLSA-N
MW402.51 g/mol
LogP4.33
Rot. Bonds6

About dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate

dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate (PubChem CID 100977505) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate
PubChem CID100977505
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Namedimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](CC(=O)SC(C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C22H26O5S/c1-22(2,3)28-18(23)13-17(19(20(24)26-4)21(25)27-5)16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17,19H,13H2,1-5H3/t17-/m1/s1
InChIKeyYNGKBUIUEXIXBX-QGZVFWFLSA-N
XLogP4.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate
CID 101083773
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
methyl 3,3,3-trifluoro-2-naphthalen-2-ylpropanoate
CID 162623015
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl 2-(dimethylamino)-2-naphthalen-2-ylacetate
CID 116857164
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate (CID 100977505) is dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](CC(=O)SC(C)(C)C)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate?
The InChIKey is YNGKBUIUEXIXBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26O5S/c1-22(2,3)28-18(23)13-17(19(20(24)26-4)21(25)27-5)16-11-10-14-8-6-7-9-15(14)12-16/h6-12,17,19H,13H2,1-5H3/t17-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate?
dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate has a molecular weight of 402.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate is sourced from PubChem (CID 100977505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).