(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C11H18N2O8S — CID 53464617

IUPAC(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C[C@H](NC(=O)C1N[C@H](C(=O)O)CS1)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C11H18N2O8S/c14-1-4(7(17)8(18)6(16)2-15)12-9(19)10-13-5(3-22-10)11(20)21/h1,4-8,10,13,15-18H,2-3H2,(H,12,19)(H,20,21)/t4-,5-,6-,7+,8+,10?/m0/s1
InChIKeyIJFQVZMBAOTXBK-MHXDOPKMSA-N
MW338.34 g/mol
LogP-4.14
Rot. Bonds8

About (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53464617) has the molecular formula C11H18N2O8S and a molecular weight of 338.34 g/mol. Its IUPAC name is (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID53464617
Molecular FormulaC11H18N2O8S
Molecular Weight338.34 g/mol
Exact Mass338.08
IUPAC Name(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C[C@H](NC(=O)C1N[C@H](C(=O)O)CS1)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C11H18N2O8S/c14-1-4(7(17)8(18)6(16)2-15)12-9(19)10-13-5(3-22-10)11(20)21/h1,4-8,10,13,15-18H,2-3H2,(H,12,19)(H,20,21)/t4-,5-,6-,7+,8+,10?/m0/s1
InChIKeyIJFQVZMBAOTXBK-MHXDOPKMSA-N
XLogP-4.14
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.34
LogP ≤ 5-4.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-2-[(1S,2S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazolidine-4-carboxylic acid
CID 92525462
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
1,3-thiazolidine-2,4-dicarboxylic acid;hydrate
CID 22302524
[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea
CID 119091631
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 53464617) is (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid is O=C[C@H](NC(=O)C1N[C@H](C(=O)O)CS1)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IJFQVZMBAOTXBK-MHXDOPKMSA-N. The full InChI is InChI=1S/C11H18N2O8S/c14-1-4(7(17)8(18)6(16)2-15)12-9(19)10-13-5(3-22-10)11(20)21/h1,4-8,10,13,15-18H,2-3H2,(H,12,19)(H,20,21)/t4-,5-,6-,7+,8+,10?/m0/s1.
What are the key properties of (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of -4.14, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).