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

C19H27NO3S — CID 809707

IUPAC2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)CC(C)C
InChIInChI=1S/C19H27NO3S/c1-13(2)10-17(21)20-16(19(22)23-11-14(3)4)12-24-18(20)15-8-6-5-7-9-15/h5-9,13-14,16,18H,10-12H2,1-4H3/t16-,18+/m1/s1
InChIKeyXLRRRGZTUCJHBU-AEFFLSMTSA-N
MW349.50 g/mol
LogP3.87
Rot. Bonds6

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

2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (PubChem CID 809707) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
PubChem CID809707
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)COC(=O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)CC(C)C
InChIInChI=1S/C19H27NO3S/c1-13(2)10-17(21)20-16(19(22)23-11-14(3)4)12-24-18(20)15-8-6-5-7-9-15/h5-9,13-14,16,18H,10-12H2,1-4H3/t16-,18+/m1/s1
InChIKeyXLRRRGZTUCJHBU-AEFFLSMTSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.87
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 (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
2-methylpropyl (2R,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809698
2-methylpropyl 2-(2-chlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42744586
2-methylpropyl 3-(4-ethylbenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 3914027
propyl 2-(3,4-dichlorophenyl)-3-(3-methylbutanoyl)-1,3-thiazolidine-4-carboxylate
CID 42729277
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
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 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745545

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate (CID 809707) is 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is CC(C)COC(=O)[C@H]1CS[C@@H](c2ccccc2)N1C(=O)CC(C)C.
What is the InChIKey of 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is XLRRRGZTUCJHBU-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-13(2)10-17(21)20-16(19(22)23-11-14(3)4)12-24-18(20)15-8-6-5-7-9-15/h5-9,13-14,16,18H,10-12H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate?
2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,4S)-3-(3-methylbutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 809707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).