(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid

C22H26NO4S+ — CID 56994326

IUPAC(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](c2cccc3ccccc23)CC1C
InChIInChI=1S/C22H25NO4S/c1-14(13-28-16(3)24)21(25)23(22(26)27)12-18(11-15(23)2)20-10-6-8-17-7-4-5-9-19(17)20/h4-10,14-15,18H,11-13H2,1-3H3/p+1/t14?,15?,18-,23-/m0/s1
InChIKeyBZNDLSVBNLSRRI-FZTJKGHRSA-O
MW400.52 g/mol
LogP4.65
Rot. Bonds4

About (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid

(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56994326) has the molecular formula C22H26NO4S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56994326
Molecular FormulaC22H26NO4S+
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](c2cccc3ccccc23)CC1C
InChIInChI=1S/C22H25NO4S/c1-14(13-28-16(3)24)21(25)23(22(26)27)12-18(11-15(23)2)20-10-6-8-17-7-4-5-9-19(17)20/h4-10,14-15,18H,11-13H2,1-3H3/p+1/t14?,15?,18-,23-/m0/s1
InChIKeyBZNDLSVBNLSRRI-FZTJKGHRSA-O
XLogP4.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.65
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,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid (CID 56994326) is (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@+]1(C(=O)O)C[C@@H](c2cccc3ccccc23)CC1C.
What is the InChIKey of (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is BZNDLSVBNLSRRI-FZTJKGHRSA-O. The full InChI is InChI=1S/C22H25NO4S/c1-14(13-28-16(3)24)21(25)23(22(26)27)12-18(11-15(23)2)20-10-6-8-17-7-4-5-9-19(17)20/h4-10,14-15,18H,11-13H2,1-3H3/p+1/t14?,15?,18-,23-/m0/s1.
What are the key properties of (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid?
(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56994326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).