(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C12H21N2O4S+ — CID 57048152

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C12H20N2O4S/c1-8-4-3-5-14(8,12(17)18)11(16)10(6-13)7-19-9(2)15/h8,10H,3-7,13H2,1-2H3/p+1/t8-,10?,14?/m1/s1
InChIKeyLHBSIJGUOPJMBB-CCMBEOLZSA-O
MW289.38 g/mol
LogP1.04
Rot. Bonds4

About (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57048152) has the molecular formula C12H21N2O4S+ and a molecular weight of 289.38 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57048152
Molecular FormulaC12H21N2O4S+
Molecular Weight289.38 g/mol
Exact Mass289.12
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(CN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C12H20N2O4S/c1-8-4-3-5-14(8,12(17)18)11(16)10(6-13)7-19-9(2)15/h8,10H,3-7,13H2,1-2H3/p+1/t8-,10?,14?/m1/s1
InChIKeyLHBSIJGUOPJMBB-CCMBEOLZSA-O
XLogP1.04
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
(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)-4-(butylamino)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046220
(1S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046830
(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57052487
(1S,4S)-4-amino-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57100579
(2R)-1-(3-acetylsulfanyl-2-methylbutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57168146
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57179093
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57216651
(2R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230273
(2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57238251

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57048152) is (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(CN)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is LHBSIJGUOPJMBB-CCMBEOLZSA-O. The full InChI is InChI=1S/C12H20N2O4S/c1-8-4-3-5-14(8,12(17)18)11(16)10(6-13)7-19-9(2)15/h8,10H,3-7,13H2,1-2H3/p+1/t8-,10?,14?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57048152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).