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

C18H25NO3S — CID 809690

IUPAC2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCCC(=O)N1[C@@H](C(=O)OCC(C)C)CS[C@@H]1c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-4-8-16(20)19-15(18(21)22-11-13(2)3)12-23-17(19)14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,4,8,11-12H2,1-3H3/t15-,17-/m1/s1
InChIKeyYHCFTFFCVYFXOT-NVXWUHKLSA-N
MW335.47 g/mol
LogP3.63
Rot. Bonds6

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

2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 809690) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID809690
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCCCC(=O)N1[C@@H](C(=O)OCC(C)C)CS[C@@H]1c1ccccc1
InChIInChI=1S/C18H25NO3S/c1-4-8-16(20)19-15(18(21)22-11-13(2)3)12-23-17(19)14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,4,8,11-12H2,1-3H3/t15-,17-/m1/s1
InChIKeyYHCFTFFCVYFXOT-NVXWUHKLSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809707
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
2-methylpropyl 2-(2-methylpropyl)-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylate
CID 4658197
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
butyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415565
2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
N-(3-methylbutyl)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 42744403
2-methylpropyl 2-(2-methylpropyl)-3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42745547
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 146861544

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 809690) is 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate is CCCC(=O)N1[C@@H](C(=O)OCC(C)C)CS[C@@H]1c1ccccc1.
What is the InChIKey of 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is YHCFTFFCVYFXOT-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-8-16(20)19-15(18(21)22-11-13(2)3)12-23-17(19)14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,4,8,11-12H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of 2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate?
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.63, 6 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-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 809690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).