(4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid

C8H15NO5S — CID 175078785

IUPAC(4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESCC(C)C[C@@]1(C)COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C8H15NO5S/c1-6(2)4-8(3)5-14-15(12,13)9(8)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyRJPOPPVSYJATNP-QMMMGPOBSA-N
MW237.28 g/mol
LogP1.05
Rot. Bonds2

About (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid

(4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid (PubChem CID 175078785) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
PubChem CID175078785
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name(4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESCC(C)C[C@@]1(C)COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C8H15NO5S/c1-6(2)4-8(3)5-14-15(12,13)9(8)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyRJPOPPVSYJATNP-QMMMGPOBSA-N
XLogP1.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid (CID 175078785) is (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid is CC(C)C[C@@]1(C)COS(=O)(=O)N1C(=O)O.
What is the InChIKey of (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
The InChIKey is RJPOPPVSYJATNP-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-6(2)4-8(3)5-14-15(12,13)9(8)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid?
(4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-(2-methylpropyl)-2,2-dioxooxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 175078785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).