(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C18H27NO3S — CID 40608011

IUPAC(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H27NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)15-19-13(9-23-15)16(21)22/h7-8,13,15,19-20H,9H2,1-6H3,(H,21,22)/t13-,15+/m0/s1
InChIKeyOUZHFBTVVJHZHZ-DZGCQCFKSA-N
MW337.49 g/mol
LogP3.78
Rot. Bonds2

About (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 40608011) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID40608011
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H27NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)15-19-13(9-23-15)16(21)22/h7-8,13,15,19-20H,9H2,1-6H3,(H,21,22)/t13-,15+/m0/s1
InChIKeyOUZHFBTVVJHZHZ-DZGCQCFKSA-N
XLogP3.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 40608011) is (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)c1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(C(C)(C)C)c1O.
What is the InChIKey of (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OUZHFBTVVJHZHZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)15-19-13(9-23-15)16(21)22/h7-8,13,15,19-20H,9H2,1-6H3,(H,21,22)/t13-,15+/m0/s1.
What are the key properties of (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 337.49 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 40608011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).