(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H20NO4S+ — CID 90891318

IUPAC(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCCCC(=O)[N+]1(C(=O)O)CCC[C@@H]1C
InChIInChI=1S/C12H19NO4S/c1-9-5-3-7-13(9,12(16)17)11(15)6-4-8-18-10(2)14/h9H,3-8H2,1-2H3/p+1/t9-,13?/m0/s1
InChIKeyMNHPYFHXMVPMOJ-LLTODGECSA-O
MW274.36 g/mol
LogP2.25
Rot. Bonds4

About (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 90891318) has the molecular formula C12H20NO4S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID90891318
Molecular FormulaC12H20NO4S+
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCCCC(=O)[N+]1(C(=O)O)CCC[C@@H]1C
InChIInChI=1S/C12H19NO4S/c1-9-5-3-7-13(9,12(16)17)11(15)6-4-8-18-10(2)14/h9H,3-8H2,1-2H3/p+1/t9-,13?/m0/s1
InChIKeyMNHPYFHXMVPMOJ-LLTODGECSA-O
XLogP2.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-1-[3,3,3-trifluoro-2-(propanoylsulfanylmethyl)propanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 56996633
(2R)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57012304
(2R)-1-(3-acetylsulfanyl-4,4,4-trifluorobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57025138
(2R)-1-(2-acetylsulfanyl-3,3,3-trifluoropropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57090951
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
3-(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638370
3-(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638371
3-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638374
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57011992
(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57019620

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 90891318) is (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCCCC(=O)[N+]1(C(=O)O)CCC[C@@H]1C.
What is the InChIKey of (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MNHPYFHXMVPMOJ-LLTODGECSA-O. The full InChI is InChI=1S/C12H19NO4S/c1-9-5-3-7-13(9,12(16)17)11(15)6-4-8-18-10(2)14/h9H,3-8H2,1-2H3/p+1/t9-,13?/m0/s1.
What are the key properties of (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylsulfanylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90891318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).