4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid

C13H22N2O4S2 — CID 20623024

IUPAC4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1C(C(=O)O)SCC1(C)C
InChIInChI=1S/C13H22N2O4S2/c1-12(2,3)19-11(18)14-6-8(20)15-9(10(16)17)21-7-13(15,4)5/h9H,6-7H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyIBLDBVUHAWBLGJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.08
Rot. Bonds3

About 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid

4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 20623024) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID20623024
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1C(C(=O)O)SCC1(C)C
InChIInChI=1S/C13H22N2O4S2/c1-12(2,3)19-11(18)14-6-8(20)15-9(10(16)17)21-7-13(15,4)5/h9H,6-7H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyIBLDBVUHAWBLGJ-UHFFFAOYSA-N
XLogP2.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid (CID 20623024) is 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=S)N1C(C(=O)O)SCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is IBLDBVUHAWBLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-12(2,3)19-11(18)14-6-8(20)15-9(10(16)17)21-7-13(15,4)5/h9H,6-7H2,1-5H3,(H,14,18)(H,16,17).
What are the key properties of 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid?
4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 20623024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).