(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C13H22NO3S2+ — CID 57170374

IUPAC(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CC(=S)[N+]1(C(=O)O)CCC[C@H]1C)SC(C)=O
InChIInChI=1S/C13H21NO3S2/c1-4-11(19-10(3)15)8-12(18)14(13(16)17)7-5-6-9(14)2/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1
InChIKeyDJJFDSULPNLWTL-FDMSEYEVSA-O
MW304.46 g/mol
LogP3.44
Rot. Bonds4

About (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57170374) has the molecular formula C13H22NO3S2+ and a molecular weight of 304.46 g/mol. Its IUPAC name is (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57170374
Molecular FormulaC13H22NO3S2+
Molecular Weight304.46 g/mol
Exact Mass304.10
IUPAC Name(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CC(=S)[N+]1(C(=O)O)CCC[C@H]1C)SC(C)=O
InChIInChI=1S/C13H21NO3S2/c1-4-11(19-10(3)15)8-12(18)14(13(16)17)7-5-6-9(14)2/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1
InChIKeyDJJFDSULPNLWTL-FDMSEYEVSA-O
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 20680525
2-[(1-Methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 22056680
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
(8R)-8-methyl-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylic acid
CID 56609160
(2R,4R)-2-methyl-4-methylsulfanylpyrrolidine-1-carboxylic acid
CID 56609437
(2R)-2-methyl-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 56995235
(2R)-1-[2,3-bis(acetylsulfanyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57019620
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(2R)-2-methyl-1-(2-methylsulfanyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57123727
(2R)-2-methyl-1-(3-methylsulfanyl-2-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57153904
(1R,2R,4R)-1-acetyl-2-methyl-4-pent-4-ynylsulfanylpyrrolidin-1-ium-1-carboxylic acid
CID 57214797

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57170374) is (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCC(CC(=S)[N+]1(C(=O)O)CCC[C@H]1C)SC(C)=O.
What is the InChIKey of (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DJJFDSULPNLWTL-FDMSEYEVSA-O. The full InChI is InChI=1S/C13H21NO3S2/c1-4-11(19-10(3)15)8-12(18)14(13(16)17)7-5-6-9(14)2/h9,11H,4-8H2,1-3H3/p+1/t9-,11?,14?/m1/s1.
What are the key properties of (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 304.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57170374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).