(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H20NO4S+ — CID 57046830

IUPAC(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C12H19NO4S/c1-8(7-18-10(3)14)11(15)13(12(16)17)6-4-5-9(13)2/h8-9H,4-7H2,1-3H3/p+1/t8?,9?,13-/m0/s1
InChIKeyKPNJXQPMNYZAKV-RPTIHFLNSA-O
MW274.36 g/mol
LogP2.11
Rot. Bonds3

About (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57046830) has the molecular formula C12H20NO4S+ and a molecular weight of 274.36 g/mol. Its IUPAC name is (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57046830
Molecular FormulaC12H20NO4S+
Molecular Weight274.36 g/mol
Exact Mass274.11
IUPAC Name(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C12H19NO4S/c1-8(7-18-10(3)14)11(15)13(12(16)17)6-4-5-9(13)2/h8-9H,4-7H2,1-3H3/p+1/t8?,9?,13-/m0/s1
InChIKeyKPNJXQPMNYZAKV-RPTIHFLNSA-O
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Acetylthio-2-methylpropanoyl)-N-cyclopentylglycine
CID 13599174
(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
(1R,2R,4R)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57118030
(1R,2R,4S)-4-fluoro-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57264426
S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 102211450
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 54267962
(1S,2R)-2-methyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 54267963
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57046830) is (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is KPNJXQPMNYZAKV-RPTIHFLNSA-O. The full InChI is InChI=1S/C12H19NO4S/c1-8(7-18-10(3)14)11(15)13(12(16)17)6-4-5-9(13)2/h8-9H,4-7H2,1-3H3/p+1/t8?,9?,13-/m0/s1.
What are the key properties of (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57046830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).