(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid

C17H23NO4S — CID 88748156

IUPAC(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(C2=CCC=CC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO4S/c1-11(10-23-12(2)19)16(20)18-9-14(8-15(18)17(21)22)13-6-4-3-5-7-13/h3-4,7,11,14-15H,5-6,8-10H2,1-2H3,(H,21,22)/t11?,14?,15-/m0/s1
InChIKeyUTUHVJCUMMEREP-KWCHVYNWSA-N
MW337.44 g/mol
LogP2.48
Rot. Bonds5

About (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid

(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 88748156) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
PubChem CID88748156
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(C2=CCC=CC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO4S/c1-11(10-23-12(2)19)16(20)18-9-14(8-15(18)17(21)22)13-6-4-3-5-7-13/h3-4,7,11,14-15H,5-6,8-10H2,1-2H3,(H,21,22)/t11?,14?,15-/m0/s1
InChIKeyUTUHVJCUMMEREP-KWCHVYNWSA-N
XLogP2.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 88747241
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
CID 22811894
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
CID 20554187
(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 53353380
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 88784571
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 88796179

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid (CID 88748156) is (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC(C2=CCC=CC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is UTUHVJCUMMEREP-KWCHVYNWSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11(10-23-12(2)19)16(20)18-9-14(8-15(18)17(21)22)13-6-4-3-5-7-13/h3-4,7,11,14-15H,5-6,8-10H2,1-2H3,(H,21,22)/t11?,14?,15-/m0/s1.
What are the key properties of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88748156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).