(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid

C9H17NO6S — CID 124826108

IUPAC(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C(=O)O)CS1
InChIInChI=1S/C9H17NO6S/c1-3(11)5(12)6(13)7(14)8-10-4(2-17-8)9(15)16/h3-8,10-14H,2H2,1H3,(H,15,16)/t3-,4-,5-,6-,7+,8-/m0/s1
InChIKeyGUBDMLZXXIDYSG-IHKZFYOVSA-N
MW267.30 g/mol
LogP-2.43
Rot. Bonds5

About (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 124826108) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID124826108
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C(=O)O)CS1
InChIInChI=1S/C9H17NO6S/c1-3(11)5(12)6(13)7(14)8-10-4(2-17-8)9(15)16/h3-8,10-14H,2H2,1H3,(H,15,16)/t3-,4-,5-,6-,7+,8-/m0/s1
InChIKeyGUBDMLZXXIDYSG-IHKZFYOVSA-N
XLogP-2.43
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.30
LogP ≤ 5-2.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid
CID 92525462
(4R)-2-butan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 57064523
(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 107773760
(4R)-2-benzhydryl-1,3-thiazolidine-4-carboxylic acid
CID 107292848
2-benzhydryl-1,3-thiazolidine-4-carboxylic acid
CID 107292847
(4R)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 2825749
2-sulfanyl-1,3-thiazolidine-4-carboxylic acid
CID 14535489
1,3-thiazolidine-2,4-dicarboxylic acid;hydrate
CID 22302524
(4R)-2-[1-(3-benzoylphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid;hydrochloride
CID 67866973
2-ethyl-1,3-thiazolidine-4-carboxylic acid;hydrochloride
CID 67763027
2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid
CID 2732227
(2R,4S)-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid
CID 710168

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid (CID 124826108) is (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid is C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C(=O)O)CS1.
What is the InChIKey of (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GUBDMLZXXIDYSG-IHKZFYOVSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-3(11)5(12)6(13)7(14)8-10-4(2-17-8)9(15)16/h3-8,10-14H,2H2,1H3,(H,15,16)/t3-,4-,5-,6-,7+,8-/m0/s1.
What are the key properties of (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of -2.43, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 124826108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).