diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate

C22H29NO7S — CID 88777989

IUPACdiethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(SCCC(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C22H29NO7S/c1-3-28-21(26)18(22(27)29-4-2)19(15-9-6-5-7-10-15)31-14-12-17(24)30-20(25)16-11-8-13-23-16/h5-7,9-10,16,18-19,23H,3-4,8,11-14H2,1-2H3/t16-,19?/m0/s1
InChIKeyWYURLFCLHBGNLL-UCFFOFKASA-N
MW451.54 g/mol
LogP2.42
Rot. Bonds11

About diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate

diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate (PubChem CID 88777989) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
PubChem CID88777989
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Namediethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(SCCC(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C22H29NO7S/c1-3-28-21(26)18(22(27)29-4-2)19(15-9-6-5-7-10-15)31-14-12-17(24)30-20(25)16-11-8-13-23-16/h5-7,9-10,16,18-19,23H,3-4,8,11-14H2,1-2H3/t16-,19?/m0/s1
InChIKeyWYURLFCLHBGNLL-UCFFOFKASA-N
XLogP2.42
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Leyk
CID 101105
(8S)-7-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
CID 40479741
Ethyl 2-(2-ethoxy-2-oxo-1-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 3043300
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 44461415
(2S,3S)-Ethyl 3-phenylpyrrolidine-2-carboxylate
CID 46174220
1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolyl-L-phenylalanine tert-butyl ester
CID 86595505
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methylbutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88733649
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88734473
4-acetylsulfanylbutanoyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 88746247
[3-(4-fluorobenzenecarbothioyl)sulfanyl-2-methylpropanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88753551
[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782865
diethyl 2-[(2S,5R)-5-methoxycarbonyl-5-[(1R)-1-phenylprop-2-enyl]pyrrolidin-2-yl]propanedioate
CID 25137098

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate (CID 88777989) is diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(SCCC(=O)OC(=O)[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate?
The InChIKey is WYURLFCLHBGNLL-UCFFOFKASA-N. The full InChI is InChI=1S/C22H29NO7S/c1-3-28-21(26)18(22(27)29-4-2)19(15-9-6-5-7-10-15)31-14-12-17(24)30-20(25)16-11-8-13-23-16/h5-7,9-10,16,18-19,23H,3-4,8,11-14H2,1-2H3/t16-,19?/m0/s1.
What are the key properties of diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate?
diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate has a molecular weight of 451.54 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]sulfanyl-phenylmethyl]propanedioate is sourced from PubChem (CID 88777989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).