5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

C22H25NO4S — CID 130455263

IUPAC5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(OC(=O)N1CSC(C)(C)C1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-21(2,17-12-10-16(11-13-17)15-8-6-5-7-9-15)27-20(26)23-14-28-22(3,4)18(23)19(24)25/h5-13,18H,14H2,1-4H3,(H,24,25)
InChIKeyGXQKCMUZZGJBTD-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.96
Rot. Bonds4

About 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid

5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 130455263) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID130455263
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(OC(=O)N1CSC(C)(C)C1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-21(2,17-12-10-16(11-13-17)15-8-6-5-7-9-15)27-20(26)23-14-28-22(3,4)18(23)19(24)25/h5-13,18H,14H2,1-4H3,(H,24,25)
InChIKeyGXQKCMUZZGJBTD-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 130455263) is 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(OC(=O)N1CSC(C)(C)C1C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GXQKCMUZZGJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-21(2,17-12-10-16(11-13-17)15-8-6-5-7-9-15)27-20(26)23-14-28-22(3,4)18(23)19(24)25/h5-13,18H,14H2,1-4H3,(H,24,25).
What are the key properties of 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(4-phenylphenyl)propan-2-yloxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 130455263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).