(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid

C9H14F3NO6S — CID 83068026

IUPAC(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO6S/c10-9(11,12)4-1-5-20(18,19)13-6(8(16)17)2-3-7(14)15/h6,13H,1-5H2,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyWRFOAXBKRONEET-LURJTMIESA-N
MW321.27 g/mol
LogP0.57
Rot. Bonds9

About (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid

(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid (PubChem CID 83068026) has the molecular formula C9H14F3NO6S and a molecular weight of 321.27 g/mol. Its IUPAC name is (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid
PubChem CID83068026
Molecular FormulaC9H14F3NO6S
Molecular Weight321.27 g/mol
Exact Mass321.05
IUPAC Name(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO6S/c10-9(11,12)4-1-5-20(18,19)13-6(8(16)17)2-3-7(14)15/h6,13H,1-5H2,(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyWRFOAXBKRONEET-LURJTMIESA-N
XLogP0.57
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.57
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
(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
2-Amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 87358081
(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
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 89124129
sodium (2S)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-5-hydroxy-5-oxopentanoate
CID 90174279
(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid
CID 172738603
disodium;(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;hydride
CID 174510471
2-Aminopentanedioic acid;trifluoromethanesulfonic acid
CID 174852384
Cysteic acid glutamate
CID 129717988
N-(2-aminoethanesulfonyl)-(s)-glutamic acid
CID 166637349
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonylamino)pentanedioic acid
CID 21835859

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid (CID 83068026) is (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid?
The InChIKey is WRFOAXBKRONEET-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3NO6S/c10-9(11,12)4-1-5-20(18,19)13-6(8(16)17)2-3-7(14)15/h6,13H,1-5H2,(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid?
(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid has a molecular weight of 321.27 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 83068026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).