(4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid

C21H21NO4S2 — CID 133064807

IUPAC(4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Sc1ccccc1C(=O)[C@@H](Cc1ccccc1)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C21H21NO4S2/c1-14(23)28-19-10-6-5-9-16(19)20(24)17(11-15-7-3-2-4-8-15)22-13-27-12-18(22)21(25)26/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyKEFZDAJDWHCJPY-MSOLQXFVSA-N
MW415.54 g/mol
LogP3.58
Rot. Bonds7

About (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 133064807) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID133064807
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name(4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Sc1ccccc1C(=O)[C@@H](Cc1ccccc1)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C21H21NO4S2/c1-14(23)28-19-10-6-5-9-16(19)20(24)17(11-15-7-3-2-4-8-15)22-13-27-12-18(22)21(25)26/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyKEFZDAJDWHCJPY-MSOLQXFVSA-N
XLogP3.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid (CID 133064807) is (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)Sc1ccccc1C(=O)[C@@H](Cc1ccccc1)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KEFZDAJDWHCJPY-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-14(23)28-19-10-6-5-9-16(19)20(24)17(11-15-7-3-2-4-8-15)22-13-27-12-18(22)21(25)26/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R)-1-(2-acetylsulfanylphenyl)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 133064807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).