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

C14H24NO4S+ — CID 57011992

IUPAC(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H23NO4S/c1-4-6-12(9-20-11(3)16)13(17)15(14(18)19)8-5-7-10(15)2/h10,12H,4-9H2,1-3H3/p+1/t10-,12?,15?/m1/s1
InChIKeyUSHDODJZSMCFBL-CKQAKLJMSA-O
MW302.42 g/mol
LogP2.89
Rot. Bonds5

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

(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57011992) has the molecular formula C14H24NO4S+ and a molecular weight of 302.42 g/mol. Its IUPAC name is (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57011992
Molecular FormulaC14H24NO4S+
Molecular Weight302.42 g/mol
Exact Mass302.14
IUPAC Name(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C14H23NO4S/c1-4-6-12(9-20-11(3)16)13(17)15(14(18)19)8-5-7-10(15)2/h10,12H,4-9H2,1-3H3/p+1/t10-,12?,15?/m1/s1
InChIKeyUSHDODJZSMCFBL-CKQAKLJMSA-O
XLogP2.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.89
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'}

Analyze (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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)-1-[2-(acetylsulfanylmethyl)-4-oxopentanethioyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56975640
(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)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57052487
(2R)-1-(2-acetylsulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57061431
(2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57133570

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57011992) is (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CCCC(CSC(C)=O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is USHDODJZSMCFBL-CKQAKLJMSA-O. The full InChI is InChI=1S/C14H23NO4S/c1-4-6-12(9-20-11(3)16)13(17)15(14(18)19)8-5-7-10(15)2/h10,12H,4-9H2,1-3H3/p+1/t10-,12?,15?/m1/s1.
What are the key properties of (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(acetylsulfanylmethyl)pentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57011992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).