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

C8H15NO6S — CID 92525462

IUPAC(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)N1
InChIInChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/t3-,4-,5-,6-,7+/m0/s1
InChIKeyAGZXTDUDXXPCMJ-AZEWMMITSA-N
MW253.28 g/mol
LogP-2.82
Rot. Bonds5

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

(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 92525462) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID92525462
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)N1
InChIInChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/t3-,4-,5-,6-,7+/m0/s1
InChIKeyAGZXTDUDXXPCMJ-AZEWMMITSA-N
XLogP-2.82
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.28
LogP ≤ 5-2.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,4R)-2-[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
CID 124826108
(4S)-2-pentan-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 107773760
(4R)-2-butan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 57064523
(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 53464617
2-amino-5-[[1-(oxaloamino)-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;methane;(2R,4R)-2-(1,2,3,4-tetrahydroxybutyl)-1,3-thiazolidine-4-carboxylic acid;3,4,5,6-tetrahydroxyhexanal;hydrate
CID 160509016
(4R)-2-benzhydryl-1,3-thiazolidine-4-carboxylic acid
CID 107292848
2-benzhydryl-1,3-thiazolidine-4-carboxylic acid
CID 107292847
(1R,2R,3R)-1-(1,3-thiazolidin-2-yl)butane-1,2,3,4-tetrol
CID 101134454
(1S,2R,3R)-1-[(2R)-1,3-thiazolidin-2-yl]butane-1,2,3,4-tetrol
CID 10398173
(4R)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 2825749
(3R,6S)-6-(1,2,3,4-tetrahydroxybutyl)-3,6-dihydro-2H-1,4-thiazine-3-carboxylic acid
CID 163725948
2-sulfanyl-1,3-thiazolidine-4-carboxylic acid
CID 14535489

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid (CID 92525462) is (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)N1.
What is the InChIKey of (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AGZXTDUDXXPCMJ-AZEWMMITSA-N. The full InChI is InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/t3-,4-,5-,6-,7+/m0/s1.
What are the key properties of (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of -2.82, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 92525462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).