(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid

C6H8F3NO6S — CID 53362707

IUPAC(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO6S/c7-6(8,9)17(15,16)10-3(5(13)14)1-2-4(11)12/h3,10H,1-2H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyQJEJIZFFMXMTDY-VKHMYHEASA-N
MW279.19 g/mol
LogP-0.26
Rot. Bonds6

About (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid

(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid (PubChem CID 53362707) has the molecular formula C6H8F3NO6S and a molecular weight of 279.19 g/mol. Its IUPAC name is (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid
PubChem CID53362707
Molecular FormulaC6H8F3NO6S
Molecular Weight279.19 g/mol
Exact Mass279.00
IUPAC Name(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO6S/c7-6(8,9)17(15,16)10-3(5(13)14)1-2-4(11)12/h3,10H,1-2H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyQJEJIZFFMXMTDY-VKHMYHEASA-N
XLogP-0.26
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentanedioic acid
CID 18595984
4,4-Difluoroglutamic acid
CID 125435
N-Sulfamoyl-L-Glutamic Acid
CID 73212792
4-Amino-2,2-difluoropentanedioic acid
CID 2736975
4-Amino-2,2-difluoropentanedioic acid hydrochloride
CID 56926836
(2S)-1,5-dihydroxy-1,5-dioxo-2-(sulfinatoamino)pentane
CID 89423663
gamma-d-Glutamyl-aminomethylsulphonate
CID 129775337
(4R)-4-amino-2,2-difluoropentanedioic acid
CID 7191864
(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid
CID 20710168
(4S)-4-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid
CID 87585083
2-Aminopentanedioic acid;2,2,2-trifluoroacetic acid
CID 88159547
(2S)-2-aminopentanedioic acid;2,2,2-trifluoroacetic acid
CID 88159549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid (CID 53362707) is (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid?
The InChIKey is QJEJIZFFMXMTDY-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO6S/c7-6(8,9)17(15,16)10-3(5(13)14)1-2-4(11)12/h3,10H,1-2H2,(H,11,12)(H,13,14)/t3-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid?
(2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid has a molecular weight of 279.19 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 53362707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).