2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid

C24H28N2O4S — CID 70686964

IUPAC2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid
SMILESCC(C)(C)C(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)23(30)25(15-20(27)28)14-19-16-31-22(18-12-8-5-9-13-18)26(19)21(29)17-10-6-4-7-11-17/h4-13,19,22H,14-16H2,1-3H3,(H,27,28)/t19-,22?/m1/s1
InChIKeyUIOKYSZTQDGGFB-LCQOSCCDSA-N
MW440.57 g/mol
LogP3.90
Rot. Bonds6

About 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid

2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid (PubChem CID 70686964) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid
PubChem CID70686964
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid
SMILESCC(C)(C)C(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)23(30)25(15-20(27)28)14-19-16-31-22(18-12-8-5-9-13-18)26(19)21(29)17-10-6-4-7-11-17/h4-13,19,22H,14-16H2,1-3H3,(H,27,28)/t19-,22?/m1/s1
InChIKeyUIOKYSZTQDGGFB-LCQOSCCDSA-N
XLogP3.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid (CID 70686964) is 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid is CC(C)(C)C(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
The InChIKey is UIOKYSZTQDGGFB-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-24(2,3)23(30)25(15-20(27)28)14-19-16-31-22(18-12-8-5-9-13-18)26(19)21(29)17-10-6-4-7-11-17/h4-13,19,22H,14-16H2,1-3H3,(H,27,28)/t19-,22?/m1/s1.
What are the key properties of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid has a molecular weight of 440.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid is sourced from PubChem (CID 70686964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).