1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid

C21H21NO4S — CID 54268024

IUPAC1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CC(c2cccc3ccccc23)=CC1C(=O)O
InChIInChI=1S/C21H21NO4S/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/h3-10,13,19H,11-12H2,1-2H3,(H,25,26)/t13-,19?/m1/s1
InChIKeyRIDDHALGQZUQHQ-BSOCMFCZSA-N
MW383.47 g/mol
LogP3.43
Rot. Bonds5

About 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid

1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 54268024) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID54268024
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1CC(c2cccc3ccccc23)=CC1C(=O)O
InChIInChI=1S/C21H21NO4S/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/h3-10,13,19H,11-12H2,1-2H3,(H,25,26)/t13-,19?/m1/s1
InChIKeyRIDDHALGQZUQHQ-BSOCMFCZSA-N
XLogP3.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.43
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

(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 88747241
(1S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methyl-4-naphthalen-1-ylpyrrolidin-1-ium-1-carboxylic acid
CID 56994326
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 22814476
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 163053225
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 88773807
(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 163629677
(2S)-4-methoxy-1-(2-methyl-3-sulfanylpropanoyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 14036353
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 88784571

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid (CID 54268024) is 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1CC(c2cccc3ccccc23)=CC1C(=O)O.
What is the InChIKey of 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is RIDDHALGQZUQHQ-BSOCMFCZSA-N. The full InChI is InChI=1S/C21H21NO4S/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/h3-10,13,19H,11-12H2,1-2H3,(H,25,26)/t13-,19?/m1/s1.
What are the key properties of 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid?
1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-naphthalen-1-yl-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 54268024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).