(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid

C15H17NO5S2 — CID 70477952

IUPAC(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C(=O)N1CSC[C@H]1C(=O)O)c1ccccc1SCC(=O)O
InChIInChI=1S/C15H17NO5S2/c1-9(14(19)16-8-22-6-11(16)15(20)21)10-4-2-3-5-12(10)23-7-13(17)18/h2-5,9,11H,6-8H2,1H3,(H,17,18)(H,20,21)/t9?,11-/m0/s1
InChIKeyGAKVCSQWUGPAKY-UMJHXOGRSA-N
MW355.44 g/mol
LogP1.95
Rot. Bonds6

About (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70477952) has the molecular formula C15H17NO5S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID70477952
Molecular FormulaC15H17NO5S2
Molecular Weight355.44 g/mol
Exact Mass355.05
IUPAC Name(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C(=O)N1CSC[C@H]1C(=O)O)c1ccccc1SCC(=O)O
InChIInChI=1S/C15H17NO5S2/c1-9(14(19)16-8-22-6-11(16)15(20)21)10-4-2-3-5-12(10)23-7-13(17)18/h2-5,9,11H,6-8H2,1H3,(H,17,18)(H,20,21)/t9?,11-/m0/s1
InChIKeyGAKVCSQWUGPAKY-UMJHXOGRSA-N
XLogP1.95
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
CID 12805608
(2S,5S)-5-(4-(methylthio)benzylthio)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 44586857
(4S)-3-[(2S)-2-benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 18397272
(2S,4S)-1-(2,2-diphenylacetyl)-4-((phenylthio)methyl)pyrrolidine-2-carboxylic acid
CID 71622326
(2r,4r)-3-(2-Mercaptobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 133064143
(2r,4r)-2-Isobutyl-3-(2-mercaptobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064603
(2r,4r)-3-(2-Mercaptobenzoyl)-2-phenylethyl-1,3-thiazolidine-4-carboxylic acid
CID 133065061
3-[2-(3-Fluoro-4-phenylphenyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 22256717
3-[3-Fluoro-2-(2-phenylphenyl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 141030088
(2r,4r)-3-[(2-Acetylsulfanyl)benzoyl]-2-isobutyl-1,3-thiazolidine-4-carboxylic acid
CID 133064629
(2r,4r)-3-[(2-Acetylsulfanyl)benzoyl]-2-phenyl-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 133064807
(2r,4r)-3-[(2-Acetylsulfanyl)benzoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 133065039

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 70477952) is (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C(=O)N1CSC[C@H]1C(=O)O)c1ccccc1SCC(=O)O.
What is the InChIKey of (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GAKVCSQWUGPAKY-UMJHXOGRSA-N. The full InChI is InChI=1S/C15H17NO5S2/c1-9(14(19)16-8-22-6-11(16)15(20)21)10-4-2-3-5-12(10)23-7-13(17)18/h2-5,9,11H,6-8H2,1H3,(H,17,18)(H,20,21)/t9?,11-/m0/s1.
What are the key properties of (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70477952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).