2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

C18H25NO3S — CID 809698

IUPAC2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)[C@H]1CS[C@H](c2ccccc2)N1C(=O)C(C)C
InChIInChI=1S/C18H25NO3S/c1-12(2)10-22-18(21)15-11-23-17(14-8-6-5-7-9-14)19(15)16(20)13(3)4/h5-9,12-13,15,17H,10-11H2,1-4H3/t15-,17-/m1/s1
InChIKeyPSCLUIAQSYCTFP-NVXWUHKLSA-N
MW335.47 g/mol
LogP3.48
Rot. Bonds5

About 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate

2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 809698) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID809698
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)[C@H]1CS[C@H](c2ccccc2)N1C(=O)C(C)C
InChIInChI=1S/C18H25NO3S/c1-12(2)10-22-18(21)15-11-23-17(14-8-6-5-7-9-14)19(15)16(20)13(3)4/h5-9,12-13,15,17H,10-11H2,1-4H3/t15-,17-/m1/s1
InChIKeyPSCLUIAQSYCTFP-NVXWUHKLSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
(2R,4S)-N-(2-methoxyethyl)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 7412355
2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
(2S,4R)-N-(4-fluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 7231990
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4658197
2-methylpropyl 2-(2-methylpropyl)-3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42745547

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 809698) is 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is CC(C)COC(=O)[C@H]1CS[C@H](c2ccccc2)N1C(=O)C(C)C.
What is the InChIKey of 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is PSCLUIAQSYCTFP-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-12(2)10-22-18(21)15-11-23-17(14-8-6-5-7-9-14)19(15)16(20)13(3)4/h5-9,12-13,15,17H,10-11H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 809698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).