(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid

C17H25NO4S3 — CID 54023653

IUPAC(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC2(C[C@H]1C(=O)O)SC1CCCCC1S2
InChIInChI=1S/C17H25NO4S3/c1-10(8-23-11(2)19)15(20)18-9-17(7-12(18)16(21)22)24-13-5-3-4-6-14(13)25-17/h10,12-14H,3-9H2,1-2H3,(H,21,22)/t10?,12-,13?,14?,17?/m0/s1
InChIKeyLAQNMGWVGFMACC-AABCLZRXSA-N
MW403.59 g/mol
LogP3.08
Rot. Bonds4

About (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid

(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid (PubChem CID 54023653) has the molecular formula C17H25NO4S3 and a molecular weight of 403.59 g/mol. Its IUPAC name is (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid.

Molecular Properties

Compound Name(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
PubChem CID54023653
Molecular FormulaC17H25NO4S3
Molecular Weight403.59 g/mol
Exact Mass403.09
IUPAC Name(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC2(C[C@H]1C(=O)O)SC1CCCCC1S2
InChIInChI=1S/C17H25NO4S3/c1-10(8-23-11(2)19)15(20)18-9-17(7-12(18)16(21)22)24-13-5-3-4-6-14(13)25-17/h10,12-14H,3-9H2,1-2H3,(H,21,22)/t10?,12-,13?,14?,17?/m0/s1
InChIKeyLAQNMGWVGFMACC-AABCLZRXSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid with MolForge

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Related Compounds

1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
CID 20554187
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid
CID 56977465
S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 22814478
trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid
CID 54042645
7-[(2S)-2-aminopropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 57222065
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 11568786
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22805631

Frequently Asked Questions

What is the IUPAC name of (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid?
The IUPAC name of (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid (CID 54023653) is (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid.
What is the SMILES notation for (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid?
The canonical SMILES for (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC2(C[C@H]1C(=O)O)SC1CCCCC1S2.
What is the InChIKey of (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid?
The InChIKey is LAQNMGWVGFMACC-AABCLZRXSA-N. The full InChI is InChI=1S/C17H25NO4S3/c1-10(8-23-11(2)19)15(20)18-9-17(7-12(18)16(21)22)24-13-5-3-4-6-14(13)25-17/h10,12-14H,3-9H2,1-2H3,(H,21,22)/t10?,12-,13?,14?,17?/m0/s1.
What are the key properties of (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid?
(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid has a molecular weight of 403.59 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid is sourced from PubChem (CID 54023653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).