(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

C16H19NO4S2 — CID 18397279

IUPAC(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N1CSC[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO4S2/c1-11(18)23-8-13(7-12-5-3-2-4-6-12)15(19)17-10-22-9-14(17)16(20)21/h2-6,13-14H,7-10H2,1H3,(H,20,21)/t13?,14-/m1/s1
InChIKeyLOPGRYHQEPGYBA-ARLHGKGLSA-N
MW353.47 g/mol
LogP2.11
Rot. Bonds6

About (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 18397279) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID18397279
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)N1CSC[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO4S2/c1-11(18)23-8-13(7-12-5-3-2-4-6-12)15(19)17-10-22-9-14(17)16(20)21/h2-6,13-14H,7-10H2,1H3,(H,20,21)/t13?,14-/m1/s1
InChIKeyLOPGRYHQEPGYBA-ARLHGKGLSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.11
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

(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
(4R)-3-(2-amino-4-phenylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104984151
(4R)-3-[(2S)-2-amino-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104984152
3-(2-ethylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24702600
3-(2-hydroxy-2-phenylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 43809178
S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
CID 102197437
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
CID 82905155
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(4R)-3-[2-[2-(carboxymethylsulfanyl)phenyl]propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 70477952
(4R)-3-(3-amino-2-methyl-3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 80552142

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 18397279) is (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)SCC(Cc1ccccc1)C(=O)N1CSC[C@@H]1C(=O)O.
What is the InChIKey of (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LOPGRYHQEPGYBA-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-11(18)23-8-13(7-12-5-3-2-4-6-12)15(19)17-10-22-9-14(17)16(20)21/h2-6,13-14H,7-10H2,1H3,(H,20,21)/t13?,14-/m1/s1.
What are the key properties of (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 353.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 18397279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).