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

C22H26O5S — CID 101083773

IUPACdimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CC(=O)SC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C22H26O5S/c1-22(2,3)28-18(23)13-17(19(20(24)26-4)21(25)27-5)16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17,19H,13H2,1-5H3/t17-/m0/s1
InChIKeyCFNYNGIFKFBOND-KRWDZBQOSA-N
MW402.51 g/mol
LogP4.33
Rot. Bonds6

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

dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate (PubChem CID 101083773) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate
PubChem CID101083773
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Namedimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CC(=O)SC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C22H26O5S/c1-22(2,3)28-18(23)13-17(19(20(24)26-4)21(25)27-5)16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17,19H,13H2,1-5H3/t17-/m0/s1
InChIKeyCFNYNGIFKFBOND-KRWDZBQOSA-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'}

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

dimethyl 2-[(1S)-3-tert-butylsulfanyl-1-naphthalen-2-yl-3-oxopropyl]propanedioate
CID 100977505
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
CID 11001003
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl 3-amino-2-naphthalen-1-ylpropanoate;hydrochloride
CID 19963460
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate
CID 101083778
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
2-naphthalen-1-ylpropanehydrazide
CID 116843953

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate (CID 101083773) is dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](CC(=O)SC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate?
The InChIKey is CFNYNGIFKFBOND-KRWDZBQOSA-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)16-12-8-10-14-9-6-7-11-15(14)16/h6-12,17,19H,13H2,1-5H3/t17-/m0/s1.
What are the key properties of dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate?
dimethyl 2-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-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-[(1R)-3-tert-butylsulfanyl-1-naphthalen-1-yl-3-oxopropyl]propanedioate is sourced from PubChem (CID 101083773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).