3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C12H17NO5S3 — CID 21162288

IUPAC3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H17NO5S3/c1-7(14)20-3-9(4-21-8(2)15)11(16)13-6-19-5-10(13)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyQYNBMOUPUSWGRV-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.15
Rot. Bonds6

About 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21162288) has the molecular formula C12H17NO5S3 and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID21162288
Molecular FormulaC12H17NO5S3
Molecular Weight351.47 g/mol
Exact Mass351.03
IUPAC Name3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H17NO5S3/c1-7(14)20-3-9(4-21-8(2)15)11(16)13-6-19-5-10(13)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyQYNBMOUPUSWGRV-UHFFFAOYSA-N
XLogP1.15
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Thiazolidinecarboxylic acid, 3-acetyl-
CID 98928
N-(3-Acetylthio-2-methylpropanoyl)-N-cyclopentylglycine
CID 13599174
N-(3-Acetylthio-2-methylpropanoyl)-N-cyclobutylglycine
CID 20285450
N-(3-Acetylthio-2-methylpropanoyl)-N-(cyclopropyl)glycine
CID 20285457
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-propyl)-amino]-acetic acid
CID 20285468
2-[(3-Acetylsulfanyl-2-methyl-propionyl)-cyclopropyl-amino]-propionic acid
CID 20285471
[(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44373286
2-[(3-Acetylsulfanyl-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 44373285
3-(2-Mercapto-propionyl)-thiazolidine-4-carboxylic acid
CID 44378814
(4R)-3-Acetyl-4-thiazolidinecarboxylic acid
CID 197107
(4R)-3-[(2S)-2-acetylsulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 13599153
[(3-Acetylsulfanyl-2-methyl-propionyl)-isopropyl-amino]-acetic acid
CID 44373292

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 21162288) is 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)SCC(CSC(C)=O)C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QYNBMOUPUSWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S3/c1-7(14)20-3-9(4-21-8(2)15)11(16)13-6-19-5-10(13)12(17)18/h9-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21162288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).