(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C19H32NO4S+ — CID 57249344

IUPAC(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](CC2CCCCC2)CC1C
InChIInChI=1S/C19H31NO4S/c1-13(12-25-15(3)21)18(22)20(19(23)24)11-17(9-14(20)2)10-16-7-5-4-6-8-16/h13-14,16-17H,4-12H2,1-3H3/p+1/t13?,14?,17-,20+/m1/s1
InChIKeyGLFVVYGLVNGABH-REDJGORVSA-O
MW370.54 g/mol
LogP4.30
Rot. Bonds5

About (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57249344) has the molecular formula C19H32NO4S+ and a molecular weight of 370.54 g/mol. Its IUPAC name is (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57249344
Molecular FormulaC19H32NO4S+
Molecular Weight370.54 g/mol
Exact Mass370.20
IUPAC Name(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](CC2CCCCC2)CC1C
InChIInChI=1S/C19H31NO4S/c1-13(12-25-15(3)21)18(22)20(19(23)24)11-17(9-14(20)2)10-16-7-5-4-6-8-16/h13-14,16-17H,4-12H2,1-3H3/p+1/t13?,14?,17-,20+/m1/s1
InChIKeyGLFVVYGLVNGABH-REDJGORVSA-O
XLogP4.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.30
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

(1R,2R,4R)-4-(1-adamantylsulfanyl)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57117862
(1S,4R)-4-cyclohexyl-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57209329
(2R)-1-(2-acetylsulfanylcyclohexanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57222954
(1S)-2-methyl-1-(2-methyl-3-octadecanethioylsulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 57292917
2-[2-(2-Cyclohexylpyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427733
2-[2-[2-(3-Methylbutyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 120551692
2-[2-Oxo-2-(2-pentan-2-ylpyrrolidin-1-yl)ethyl]sulfanylacetic acid
CID 120696020
2-[2-[2-(2-Cyclohexylethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 121918602

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57249344) is (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](CC2CCCCC2)CC1C.
What is the InChIKey of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is GLFVVYGLVNGABH-REDJGORVSA-O. The full InChI is InChI=1S/C19H31NO4S/c1-13(12-25-15(3)21)18(22)20(19(23)24)11-17(9-14(20)2)10-16-7-5-4-6-8-16/h13-14,16-17H,4-12H2,1-3H3/p+1/t13?,14?,17-,20+/m1/s1.
What are the key properties of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 370.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclohexylmethyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57249344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).