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

C25H30N2O4S — CID 70695340

IUPACmethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate
SMILESCOC(=O)CN(C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C25H30N2O4S/c1-25(2,3)24(30)26(16-21(28)31-4)15-20-17-32-23(19-13-9-6-10-14-19)27(20)22(29)18-11-7-5-8-12-18/h5-14,20,23H,15-17H2,1-4H3/t20-,23?/m1/s1
InChIKeyGQNHFBFYWMIIBE-PPUHSXQSSA-N
MW454.59 g/mol
LogP3.99
Rot. Bonds6

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

methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate (PubChem CID 70695340) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate
PubChem CID70695340
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Namemethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate
SMILESCOC(=O)CN(C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C25H30N2O4S/c1-25(2,3)24(30)26(16-21(28)31-4)15-20-17-32-23(19-13-9-6-10-14-19)27(20)22(29)18-11-7-5-8-12-18/h5-14,20,23H,15-17H2,1-4H3/t20-,23?/m1/s1
InChIKeyGQNHFBFYWMIIBE-PPUHSXQSSA-N
XLogP3.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate?
The IUPAC name of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate (CID 70695340) is methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate?
The canonical SMILES for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate is COC(=O)CN(C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1)C(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate?
The InChIKey is GQNHFBFYWMIIBE-PPUHSXQSSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-25(2,3)24(30)26(16-21(28)31-4)15-20-17-32-23(19-13-9-6-10-14-19)27(20)22(29)18-11-7-5-8-12-18/h5-14,20,23H,15-17H2,1-4H3/t20-,23?/m1/s1.
What are the key properties of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate?
methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate has a molecular weight of 454.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-(2,2-dimethylpropanoyl)amino]acetate is sourced from PubChem (CID 70695340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).