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

C9H15NO4S — CID 54758943

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1NC(C(=O)O)CS1
InChIInChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)6-10-5(4-15-6)7(11)12/h5-6,10H,4H2,1-3H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyKXPDYXGFRBVCGI-GDVGLLTNSA-N
MW233.29 g/mol
LogP0.44
Rot. Bonds2

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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54758943) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID54758943
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@H]1NC(C(=O)O)CS1
InChIInChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)6-10-5(4-15-6)7(11)12/h5-6,10H,4H2,1-3H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyKXPDYXGFRBVCGI-GDVGLLTNSA-N
XLogP0.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid (CID 54758943) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)[C@H]1NC(C(=O)O)CS1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KXPDYXGFRBVCGI-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)6-10-5(4-15-6)7(11)12/h5-6,10H,4H2,1-3H3,(H,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54758943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).