(4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid

C13H27NO5SSi — CID 174048892

IUPAC(4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid
SMILESCC(C)[Si](OC[C@H]1COS(=O)N1C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H27NO5SSi/c1-9(2)21(10(3)4,11(5)6)19-8-12-7-18-20(17)14(12)13(15)16/h9-12H,7-8H2,1-6H3,(H,15,16)/t12-,20?/m1/s1
InChIKeyJWLFOJNWCQXCCD-ZRIYNBNISA-N
MW337.51 g/mol
LogP3.14
Rot. Bonds6

About (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid

(4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid (PubChem CID 174048892) has the molecular formula C13H27NO5SSi and a molecular weight of 337.51 g/mol. Its IUPAC name is (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid
PubChem CID174048892
Molecular FormulaC13H27NO5SSi
Molecular Weight337.51 g/mol
Exact Mass337.14
IUPAC Name(4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid
SMILESCC(C)[Si](OC[C@H]1COS(=O)N1C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H27NO5SSi/c1-9(2)21(10(3)4,11(5)6)19-8-12-7-18-20(17)14(12)13(15)16/h9-12H,7-8H2,1-6H3,(H,15,16)/t12-,20?/m1/s1
InChIKeyJWLFOJNWCQXCCD-ZRIYNBNISA-N
XLogP3.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid?
The IUPAC name of (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid (CID 174048892) is (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid is CC(C)[Si](OC[C@H]1COS(=O)N1C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid?
The InChIKey is JWLFOJNWCQXCCD-ZRIYNBNISA-N. The full InChI is InChI=1S/C13H27NO5SSi/c1-9(2)21(10(3)4,11(5)6)19-8-12-7-18-20(17)14(12)13(15)16/h9-12H,7-8H2,1-6H3,(H,15,16)/t12-,20?/m1/s1.
What are the key properties of (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid?
(4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid has a molecular weight of 337.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]oxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 174048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).