2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid

C9H15NO4S — CID 10704794

IUPAC2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid
SMILESCOC(=O)[C@@H]1N[C@H](CC(=O)O)C(C)(C)S1
InChIInChI=1S/C9H15NO4S/c1-9(2)5(4-6(11)12)10-7(15-9)8(13)14-3/h5,7,10H,4H2,1-3H3,(H,11,12)/t5-,7-/m1/s1
InChIKeyWMQVGAOKHBYYAB-IYSWYEEDSA-N
MW233.29 g/mol
LogP0.44
Rot. Bonds3

About 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid

2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid (PubChem CID 10704794) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid
PubChem CID10704794
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid
SMILESCOC(=O)[C@@H]1N[C@H](CC(=O)O)C(C)(C)S1
InChIInChI=1S/C9H15NO4S/c1-9(2)5(4-6(11)12)10-7(15-9)8(13)14-3/h5,7,10H,4H2,1-3H3,(H,11,12)/t5-,7-/m1/s1
InChIKeyWMQVGAOKHBYYAB-IYSWYEEDSA-N
XLogP0.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

2-(2-Ethoxy-2-oxoethyl)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 272755
(2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 155295725
(2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 155295724
(2S,4R)-2-methoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 172442491
2-(Amino(carboxy)methyl)-5,5-dimethylthiazolidine-4-carboxylic acid
CID 12548074
Penicillin Impurity 1
CID 21854441
dimethyl (2S,4S)-5,5-dimethyl-1,3-thiazolidine-2,4-dicarboxylate
CID 101020864
dimethyl (2R,4S)-5,5-dimethyl-1,3-thiazolidine-2,4-dicarboxylate
CID 101020865
2-[(3-Methoxy-3-oxopropyl)amino]-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methylbutanoic acid
CID 239995
2-Ethyl-5,5-dimethyl-4-thiazolidinecarboxylic acid
CID 21162295
2-(1-Carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 21427057
2-(1-Carboxypropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 57205512

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid (CID 10704794) is 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid is COC(=O)[C@@H]1N[C@H](CC(=O)O)C(C)(C)S1.
What is the InChIKey of 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid?
The InChIKey is WMQVGAOKHBYYAB-IYSWYEEDSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-9(2)5(4-6(11)12)10-7(15-9)8(13)14-3/h5,7,10H,4H2,1-3H3,(H,11,12)/t5-,7-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid?
2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid has a molecular weight of 233.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidin-4-yl]acetic acid is sourced from PubChem (CID 10704794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).