(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid

C17H21NO4S — CID 54245865

IUPAC(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)CSC1(C)C
InChIInChI=1S/C17H21NO4S/c1-11(9-14(19)12-7-5-4-6-8-12)15(20)18-13(16(21)22)10-23-17(18,2)3/h4-8,11,13H,9-10H2,1-3H3,(H,21,22)/t11-,13+/m1/s1
InChIKeyQTFMMMKCXJHPHD-YPMHNXCESA-N
MW335.43 g/mol
LogP2.66
Rot. Bonds5

About (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54245865) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID54245865
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)CSC1(C)C
InChIInChI=1S/C17H21NO4S/c1-11(9-14(19)12-7-5-4-6-8-12)15(20)18-13(16(21)22)10-23-17(18,2)3/h4-8,11,13H,9-10H2,1-3H3,(H,21,22)/t11-,13+/m1/s1
InChIKeyQTFMMMKCXJHPHD-YPMHNXCESA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 54245865) is (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid is C[C@H](CC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)CSC1(C)C.
What is the InChIKey of (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QTFMMMKCXJHPHD-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11(9-14(19)12-7-5-4-6-8-12)15(20)18-13(16(21)22)10-23-17(18,2)3/h4-8,11,13H,9-10H2,1-3H3,(H,21,22)/t11-,13+/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-3-[(2R)-2-methyl-4-oxo-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54245865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).