3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

C12H19NO4S2 — CID 12889988

IUPAC3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C12H19NO4S2/c1-7(5-18-8(2)14)10(15)13-9(11(16)17)6-19-12(13,3)4/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyBBCOUGJJTVEWAV-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.67
Rot. Bonds4

About 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12889988) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12889988
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C12H19NO4S2/c1-7(5-18-8(2)14)10(15)13-9(11(16)17)6-19-12(13,3)4/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyBBCOUGJJTVEWAV-UHFFFAOYSA-N
XLogP1.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 12889988) is 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)SCC(C)C(=O)N1C(C(=O)O)CSC1(C)C.
What is the InChIKey of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BBCOUGJJTVEWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-7(5-18-8(2)14)10(15)13-9(11(16)17)6-19-12(13,3)4/h7,9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?
3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylsulfanyl-2-methylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12889988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).