(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid

C16H18N2O5S — CID 54532620

IUPAC(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccccn1
InChIInChI=1S/C16H18N2O5S/c1-10(19)24-13(15(21)11-5-2-3-7-17-11)9-14(20)18-8-4-6-12(18)16(22)23/h2-3,5,7,12-13H,4,6,8-9H2,1H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyYXORSLFCQHBLNX-UEWDXFNNSA-N
MW350.40 g/mol
LogP1.38
Rot. Bonds6

About (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 54532620) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID54532620
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccccn1
InChIInChI=1S/C16H18N2O5S/c1-10(19)24-13(15(21)11-5-2-3-7-17-11)9-14(20)18-8-4-6-12(18)16(22)23/h2-3,5,7,12-13H,4,6,8-9H2,1H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyYXORSLFCQHBLNX-UEWDXFNNSA-N
XLogP1.38
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-acetylsulfanyl-4-oxo-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 23337578
(2S)-1-[3-acetylsulfanyl-4-(2-benzofuran-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 88745968
(2S)-1-[3-acetylsulfanyl-4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54499299
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
(2S)-1-[2-(3-methyl-2-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 107147142
(2R)-1-(2-pyridin-2-ylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 164643877

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid (CID 54532620) is (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid is CC(=O)SC(CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccccn1.
What is the InChIKey of (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YXORSLFCQHBLNX-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10(19)24-13(15(21)11-5-2-3-7-17-11)9-14(20)18-8-4-6-12(18)16(22)23/h2-3,5,7,12-13H,4,6,8-9H2,1H3,(H,22,23)/t12-,13?/m0/s1.
What are the key properties of (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetylsulfanyl-4-oxo-4-pyridin-2-ylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54532620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).