(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate

C22H23NO5S — CID 88734316

IUPAC(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1cccc2ccccc12)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H23NO5S/c1-13(21(26)28-22(27)18-11-6-12-23-18)20(29-14(2)24)19(25)17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,13,18,20,23H,6,11-12H2,1-2H3/t13?,18-,20?/m0/s1
InChIKeyJTCSTCRHKUSMFY-IXOJTGDKSA-N
MW413.50 g/mol
LogP3.13
Rot. Bonds6

About (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate

(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88734316) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88734316
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(=O)SC(C(=O)c1cccc2ccccc12)C(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H23NO5S/c1-13(21(26)28-22(27)18-11-6-12-23-18)20(29-14(2)24)19(25)17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,13,18,20,23H,6,11-12H2,1-2H3/t13?,18-,20?/m0/s1
InChIKeyJTCSTCRHKUSMFY-IXOJTGDKSA-N
XLogP3.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(3-Acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxo-butyryl)-pyrrolidine-2-carboxylic acid
CID 44351416
[3-benzoylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88733304
[3-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88733967
[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88734473
[3-acetylsulfanyl-2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88734857
[3-benzoylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782244
[3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88782865
[3-acetylsulfanyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88784289
[3-acetylsulfanyl-4-(4-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88784376
[4-(4-fluorophenyl)-4-oxo-2-phenylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88786334
[2-acetylsulfanyl-4-(3-fluorophenyl)-4-oxobutanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88788065
N-(2-benzoylphenylalanylthiopropanyl)-L-proline-t-butyl ester
CID 18609848

Frequently Asked Questions

What is the IUPAC name of (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88734316) is (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate is CC(=O)SC(C(=O)c1cccc2ccccc12)C(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is JTCSTCRHKUSMFY-IXOJTGDKSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-13(21(26)28-22(27)18-11-6-12-23-18)20(29-14(2)24)19(25)17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,13,18,20,23H,6,11-12H2,1-2H3/t13?,18-,20?/m0/s1.
What are the key properties of (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
(3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylsulfanyl-2-methyl-4-naphthalen-1-yl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88734316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).