(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid

C11H17NO5S — CID 107831322

IUPAC(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)C1CCCS1)C(=O)O
InChIInChI=1S/C11H17NO5S/c13-9(14)5-1-3-7(11(16)17)12-10(15)8-4-2-6-18-8/h7-8H,1-6H2,(H,12,15)(H,13,14)(H,16,17)/t7-,8?/m1/s1
InChIKeyWIAAAXWWQWNEON-GVHYBUMESA-N
MW275.33 g/mol
LogP0.71
Rot. Bonds7

About (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid

(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid (PubChem CID 107831322) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
PubChem CID107831322
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
SMILESO=C(O)CCC[C@@H](NC(=O)C1CCCS1)C(=O)O
InChIInChI=1S/C11H17NO5S/c13-9(14)5-1-3-7(11(16)17)12-10(15)8-4-2-6-18-8/h7-8H,1-6H2,(H,12,15)(H,13,14)(H,16,17)/t7-,8?/m1/s1
InChIKeyWIAAAXWWQWNEON-GVHYBUMESA-N
XLogP0.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]hexanedioic acid
CID 107835514
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(thiolane-2-carbonylamino)butanoic acid
CID 82841057
(2R)-2-(dicyclopropylmethylcarbamoylamino)hexanedioic acid
CID 107839000
(2R)-2-(3-cyclohexylpropanoylamino)hexanedioic acid
CID 107831353
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid (CID 107831322) is (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid is O=C(O)CCC[C@@H](NC(=O)C1CCCS1)C(=O)O.
What is the InChIKey of (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid?
The InChIKey is WIAAAXWWQWNEON-GVHYBUMESA-N. The full InChI is InChI=1S/C11H17NO5S/c13-9(14)5-1-3-7(11(16)17)12-10(15)8-4-2-6-18-8/h7-8H,1-6H2,(H,12,15)(H,13,14)(H,16,17)/t7-,8?/m1/s1.
What are the key properties of (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid?
(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid has a molecular weight of 275.33 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(thiolane-2-carbonylamino)hexanedioic acid is sourced from PubChem (CID 107831322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).