2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid

C9H17NO7S — CID 102267647

IUPAC2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1
InChIInChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3?,4-,5-,6+,7+,8?/m0/s1
InChIKeyJEPVUMTVFPQKQE-HQENUKANSA-N
MW283.30 g/mol
LogP-3.46
Rot. Bonds6

About 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid

2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 102267647) has the molecular formula C9H17NO7S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID102267647
Molecular FormulaC9H17NO7S
Molecular Weight283.30 g/mol
Exact Mass283.07
IUPAC Name2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1
InChIInChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3?,4-,5-,6+,7+,8?/m0/s1
InChIKeyJEPVUMTVFPQKQE-HQENUKANSA-N
XLogP-3.46
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.30
LogP ≤ 5-3.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid (CID 102267647) is 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1.
What is the InChIKey of 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JEPVUMTVFPQKQE-HQENUKANSA-N. The full InChI is InChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3?,4-,5-,6+,7+,8?/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid?
2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 283.30 g/mol, XLogP of -3.46, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 102267647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).