(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C8H13NO4S — CID 130765423

IUPAC(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOC(=O)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C8H13NO4S/c1-8(2)4(6(10)11)9-5(14-8)7(12)13-3/h4-5,9H,1-3H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyOXVWPYUGAMFQRV-WHFBIAKZSA-N
MW219.26 g/mol
LogP0.05
Rot. Bonds2

About (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 130765423) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID130765423
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOC(=O)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C8H13NO4S/c1-8(2)4(6(10)11)9-5(14-8)7(12)13-3/h4-5,9H,1-3H3,(H,10,11)/t4-,5-/m0/s1
InChIKeyOXVWPYUGAMFQRV-WHFBIAKZSA-N
XLogP0.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
CID 20614726
2-methoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 70149669
2-[amino(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12548074
5,5-dimethyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 110192231
2-(formamidomethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 71323545
(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 164880456
(4S)-5,5-dimethyl-2-[[(2-phenylacetyl)amino]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 129318427
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 28775163
dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
(4S)-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11837459
5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2802161
(4S)-2-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2801831

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 130765423) is (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is COC(=O)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1.
What is the InChIKey of (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OXVWPYUGAMFQRV-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-8(2)4(6(10)11)9-5(14-8)7(12)13-3/h4-5,9H,1-3H3,(H,10,11)/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 130765423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).