QST

(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid

Created:	2020-08-03
Last modified:	2021-01-20

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4 entries where QST is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	2
Bond Count	34
Aromatic Bond Count	0

2D diagram of QST

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Chemical Component Summary
Name	(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
Formula	C₁₀ H₁₇ N O₄ S₂
Molecular Weight	279.376
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS
Canonical SMILES	CACTVS	3.385	CCOC(=O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)[C@@]1(N[C@H](C(S1)(C)C)C(=O)O)CS
InChI	InChI	1.03	InChI=1S/C10H17NO4S2/c1-4-15-8(14)10(5-16)11-6(7(12)13)9(2,3)17-10/h6,11,16H,4-5H2,1-3H3,(H,12,13)/t6-,10+/m0/s1
InChIKey	InChI	1.03	PUOMKKVEJFJZFE-QUBYGPBYSA-N

Related Resource References

Resource Name	Reference
PubChem	155295725

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