(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid

C16H22NO5S2+ — CID 57097300

IUPAC(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)CC(O)(c2cccs2)CC1C
InChIInChI=1S/C16H21NO5S2/c1-10(8-24-12(3)18)14(19)17(15(20)21)9-16(22,7-11(17)2)13-5-4-6-23-13/h4-6,10-11,22H,7-9H2,1-3H3/p+1/t10?,11?,16?,17-/m0/s1
InChIKeyZWQFHCUTJHVTKR-LRGFGTOESA-O
MW372.49 g/mol
LogP2.67
Rot. Bonds4

About (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid

(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57097300) has the molecular formula C16H22NO5S2+ and a molecular weight of 372.49 g/mol. Its IUPAC name is (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57097300
Molecular FormulaC16H22NO5S2+
Molecular Weight372.49 g/mol
Exact Mass372.09
IUPAC Name(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)CC(O)(c2cccs2)CC1C
InChIInChI=1S/C16H21NO5S2/c1-10(8-24-12(3)18)14(19)17(15(20)21)9-16(22,7-11(17)2)13-5-4-6-23-13/h4-6,10-11,22H,7-9H2,1-3H3/p+1/t10?,11?,16?,17-/m0/s1
InChIKeyZWQFHCUTJHVTKR-LRGFGTOESA-O
XLogP2.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid (CID 57097300) is (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)CC(O)(c2cccs2)CC1C.
What is the InChIKey of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is ZWQFHCUTJHVTKR-LRGFGTOESA-O. The full InChI is InChI=1S/C16H21NO5S2/c1-10(8-24-12(3)18)14(19)17(15(20)21)9-16(22,7-11(17)2)13-5-4-6-23-13/h4-6,10-11,22H,7-9H2,1-3H3/p+1/t10?,11?,16?,17-/m0/s1.
What are the key properties of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-hydroxy-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57097300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).