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

C21H29NO4S — CID 10222073

IUPAC3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2ccccc2)CSC1(C)C
InChIInChI=1S/C21H29NO4S/c1-20(2,3)17(23)18(24)22-16(14-27-21(22,4)5)19(25)26-13-9-12-15-10-7-6-8-11-15/h6-8,10-11,16H,9,12-14H2,1-5H3/t16-/m0/s1
InChIKeySPTHYMVSCVJAOF-INIZCTEOSA-N
MW391.53 g/mol
LogP3.46
Rot. Bonds6

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

3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 10222073) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID10222073
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2ccccc2)CSC1(C)C
InChIInChI=1S/C21H29NO4S/c1-20(2,3)17(23)18(24)22-16(14-27-21(22,4)5)19(25)26-13-9-12-15-10-7-6-8-11-15/h6-8,10-11,16H,9,12-14H2,1-5H3/t16-/m0/s1
InChIKeySPTHYMVSCVJAOF-INIZCTEOSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.46
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)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 10222073) is 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2ccccc2)CSC1(C)C.
What is the InChIKey of 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is SPTHYMVSCVJAOF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-20(2,3)17(23)18(24)22-16(14-27-21(22,4)5)19(25)26-13-9-12-15-10-7-6-8-11-15/h6-8,10-11,16H,9,12-14H2,1-5H3/t16-/m0/s1.
What are the key properties of 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 391.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 10222073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).