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

C11H18N2O4S2 — CID 20623467

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1CSCC1C(=O)O
InChIInChI=1S/C11H18N2O4S2/c1-11(2,3)17-10(16)12-4-8(18)13-6-19-5-7(13)9(14)15/h7H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyNCEJZXNANURMIW-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.30
Rot. Bonds3

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

3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 20623467) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID20623467
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=S)N1CSCC1C(=O)O
InChIInChI=1S/C11H18N2O4S2/c1-11(2,3)17-10(16)12-4-8(18)13-6-19-5-7(13)9(14)15/h7H,4-6H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyNCEJZXNANURMIW-UHFFFAOYSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.30
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 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid (CID 20623467) is 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)NCC(=S)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NCEJZXNANURMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-11(2,3)17-10(16)12-4-8(18)13-6-19-5-7(13)9(14)15/h7H,4-6H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 20623467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).