3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate

C23H33NO4S — CID 11704448

IUPAC3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCC(=O)C(=O)N1[C@H](C(=O)OCCCc2ccccc2)CSC1(C)C
InChIInChI=1S/C23H33NO4S/c1-4-5-6-10-15-20(25)21(26)24-19(17-29-23(24,2)3)22(27)28-16-11-14-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17H2,1-3H3/t19-/m0/s1
InChIKeyQVJPICZEWJRMCF-IBGZPJMESA-N
MW419.59 g/mol
LogP4.38
Rot. Bonds11

About 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate

3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 11704448) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate
PubChem CID11704448
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCC(=O)C(=O)N1[C@H](C(=O)OCCCc2ccccc2)CSC1(C)C
InChIInChI=1S/C23H33NO4S/c1-4-5-6-10-15-20(25)21(26)24-19(17-29-23(24,2)3)22(27)28-16-11-14-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17H2,1-3H3/t19-/m0/s1
InChIKeyQVJPICZEWJRMCF-IBGZPJMESA-N
XLogP4.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate (CID 11704448) is 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate is CCCCCCC(=O)C(=O)N1[C@H](C(=O)OCCCc2ccccc2)CSC1(C)C.
What is the InChIKey of 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is QVJPICZEWJRMCF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO4S/c1-4-5-6-10-15-20(25)21(26)24-19(17-29-23(24,2)3)22(27)28-16-11-14-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate?
3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (4R)-2,2-dimethyl-3-(2-oxooctanoyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11704448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).