(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid

C21H23NO4S — CID 88747241

IUPAC(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(c2cccc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C21H23NO4S/c1-13(12-27-14(2)23)20(24)22-11-16(10-19(22)21(25)26)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13,16,19H,10-12H2,1-2H3,(H,25,26)/t13?,16?,19-/m0/s1
InChIKeySJJZGJILWCMJRN-ZVYVSMAVSA-N
MW385.49 g/mol
LogP3.52
Rot. Bonds5

About (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid

(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 88747241) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
PubChem CID88747241
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(c2cccc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C21H23NO4S/c1-13(12-27-14(2)23)20(24)22-11-16(10-19(22)21(25)26)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13,16,19H,10-12H2,1-2H3,(H,25,26)/t13?,16?,19-/m0/s1
InChIKeySJJZGJILWCMJRN-ZVYVSMAVSA-N
XLogP3.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid
CID 54268024
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
CID 88748156
(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid
CID 56994326
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(2S,4S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 22819397
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
CID 22811894
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027
(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
CID 170165254

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid (CID 88747241) is (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC(c2cccc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is SJJZGJILWCMJRN-ZVYVSMAVSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13(12-27-14(2)23)20(24)22-11-16(10-19(22)21(25)26)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13,16,19H,10-12H2,1-2H3,(H,25,26)/t13?,16?,19-/m0/s1.
What are the key properties of (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid?
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88747241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).