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

C10H17NO4S2 — CID 155295724

IUPAC(2S,4R)-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@@]1(N[C@@H](C(S1)(C)C)C(=O)O)CS
InChIInChI=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-/m1/s1
InChIKeyPUOMKKVEJFJZFE-LHLIQPBNSA-N
MW279.40 g/mol
LogP-1.30
Rot. Bonds5

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

(2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 155295724) has the molecular formula C10H17NO4S2 and a molecular weight of 279.40 g/mol. Its IUPAC name is (2S,4R)-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID155295724
Molecular FormulaC10H17NO4S2
Molecular Weight279.40 g/mol
Exact Mass279.06
IUPAC Name(2S,4R)-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@@]1(N[C@@H](C(S1)(C)C)C(=O)O)CS
InChIInChI=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-/m1/s1
InChIKeyPUOMKKVEJFJZFE-LHLIQPBNSA-N
XLogP-1.30
TPSA102.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity334

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Letosteine
CID 68707
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-Isopropyl-5,5-dimethylthiazolidine-4-carboxylic acid
CID 98398
(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2725071
(4R)-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 24749364
2,5,5-Trimethylthiazolidine-4-carboxylic acid
CID 189933
5,5-Dimethylthiazolidine-2,4-dicarboxylic acid
CID 3035723
(2~{r},4~{r})-2,5,5-Trimethyl-1,3-Thiazolidine-2,4-Dicarboxylic Acid
CID 118987020
(2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 156583268
(2R,4S)-5,5-dimethyl-1,3-thiazolidine-2,4-dicarboxylic acid
CID 7214349
(2S,4R)-2-methoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
CID 172439674

Frequently Asked Questions

What is the IUPAC name of (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid (CID 155295724) is (2S,4R)-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)[C@@]1(N[C@@H](C(S1)(C)C)C(=O)O)CS.
What is the InChIKey of (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PUOMKKVEJFJZFE-LHLIQPBNSA-N. The full InChI is 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-/m1/s1.
What are the key properties of (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid?
(2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 279.40 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 155295724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).