2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid

C19H29NO6SSi — CID 70198714

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid
SMILESCC(C)(C)OC(=O)C1NC(C(=O)O)CS1.C[Si](C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H14O2Si.C9H15NO4S/c1-13(2,3)9-6-4-8(5-7-9)10(11)12;1-9(2,3)14-8(13)6-10-5(4-15-6)7(11)12/h4-7H,1-3H3,(H,11,12);5-6,10H,4H2,1-3H3,(H,11,12)
InChIKeyAMMGSNJZSPGYNW-UHFFFAOYSA-N
MW427.60 g/mol
LogP2.37
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid (PubChem CID 70198714) has the molecular formula C19H29NO6SSi and a molecular weight of 427.60 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid
PubChem CID70198714
Molecular FormulaC19H29NO6SSi
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid
SMILESCC(C)(C)OC(=O)C1NC(C(=O)O)CS1.C[Si](C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H14O2Si.C9H15NO4S/c1-13(2,3)9-6-4-8(5-7-9)10(11)12;1-9(2,3)14-8(13)6-10-5(4-15-6)7(11)12/h4-7H,1-3H3,(H,11,12);5-6,10H,4H2,1-3H3,(H,11,12)
InChIKeyAMMGSNJZSPGYNW-UHFFFAOYSA-N
XLogP2.37
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid (CID 70198714) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid is CC(C)(C)OC(=O)C1NC(C(=O)O)CS1.C[Si](C)(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid?
The InChIKey is AMMGSNJZSPGYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2Si.C9H15NO4S/c1-13(2,3)9-6-4-8(5-7-9)10(11)12;1-9(2,3)14-8(13)6-10-5(4-15-6)7(11)12/h4-7H,1-3H3,(H,11,12);5-6,10H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid has a molecular weight of 427.60 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid;4-trimethylsilylbenzoic acid is sourced from PubChem (CID 70198714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).