(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C17H20N2O5S2 — CID 12813314

IUPAC(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Nc1ccc(C(=O)SC[C@@H](C)C(=O)N2CSC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H20N2O5S2/c1-10(15(21)19-9-25-8-14(19)16(22)23)7-26-17(24)12-3-5-13(6-4-12)18-11(2)20/h3-6,10,14H,7-9H2,1-2H3,(H,18,20)(H,22,23)/t10-,14+/m1/s1
InChIKeyLSUKIWHWQDCNEE-YGRLFVJLSA-N
MW396.49 g/mol
LogP2.14
Rot. Bonds6

About (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12813314) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID12813314
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Nc1ccc(C(=O)SC[C@@H](C)C(=O)N2CSC[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H20N2O5S2/c1-10(15(21)19-9-25-8-14(19)16(22)23)7-26-17(24)12-3-5-13(6-4-12)18-11(2)20/h3-6,10,14H,7-9H2,1-2H3,(H,18,20)(H,22,23)/t10-,14+/m1/s1
InChIKeyLSUKIWHWQDCNEE-YGRLFVJLSA-N
XLogP2.14
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048
N-cyclohexylcyclohexanamine;(4R)-3-[3-(ethylcarbamoylsulfanyl)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 88729223
3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 18397279
3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24693101
(4S)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-1-ethyl-2-oxoimidazolidine-4-carboxylic acid
CID 13053998
(2S)-1-[(2S)-2-methyl-3-[4-(nitrooxymethyl)benzoyl]sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11773841
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 70477952
(2R)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 135350886
(4R)-3-[2-acetylsulfanyl-4-(4-cyanophenyl)-4-oxobutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 88738617
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 14282339

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 12813314) is (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)Nc1ccc(C(=O)SC[C@@H](C)C(=O)N2CSC[C@H]2C(=O)O)cc1.
What is the InChIKey of (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LSUKIWHWQDCNEE-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-10(15(21)19-9-25-8-14(19)16(22)23)7-26-17(24)12-3-5-13(6-4-12)18-11(2)20/h3-6,10,14H,7-9H2,1-2H3,(H,18,20)(H,22,23)/t10-,14+/m1/s1.
What are the key properties of (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-(4-acetamidobenzoyl)sulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12813314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).