(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid

C20H28NO4S+ — CID 57196096

IUPAC(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](Cc2ccc(C)cc2)CC1C
InChIInChI=1S/C20H27NO4S/c1-13-5-7-17(8-6-13)10-18-9-15(3)21(11-18,20(24)25)19(23)14(2)12-26-16(4)22/h5-8,14-15,18H,9-12H2,1-4H3/p+1/t14?,15?,18-,21+/m1/s1
InChIKeyDHJQKEPYRUEQON-AOTIDICTSA-O
MW378.51 g/mol
LogP3.88
Rot. Bonds5

About (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid

(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57196096) has the molecular formula C20H28NO4S+ and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57196096
Molecular FormulaC20H28NO4S+
Molecular Weight378.51 g/mol
Exact Mass378.17
IUPAC Name(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](Cc2ccc(C)cc2)CC1C
InChIInChI=1S/C20H27NO4S/c1-13-5-7-17(8-6-13)10-18-9-15(3)21(11-18,20(24)25)19(23)14(2)12-26-16(4)22/h5-8,14-15,18H,9-12H2,1-4H3/p+1/t14?,15?,18-,21+/m1/s1
InChIKeyDHJQKEPYRUEQON-AOTIDICTSA-O
XLogP3.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57196096) is (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](Cc2ccc(C)cc2)CC1C.
What is the InChIKey of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DHJQKEPYRUEQON-AOTIDICTSA-O. The full InChI is InChI=1S/C20H27NO4S/c1-13-5-7-17(8-6-13)10-18-9-15(3)21(11-18,20(24)25)19(23)14(2)12-26-16(4)22/h5-8,14-15,18H,9-12H2,1-4H3/p+1/t14?,15?,18-,21+/m1/s1.
What are the key properties of (1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid?
(1S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 378.51 g/mol, XLogP of 3.88, 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)-2-methyl-4-[(4-methylphenyl)methyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57196096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).