2-aminopentanedioic acid;trifluoromethanesulfonic acid

C6H10F3NO7S — CID 174852384

IUPAC2-aminopentanedioic acid;trifluoromethanesulfonic acid
SMILESNC(CCC(=O)O)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H9NO4.CHF3O3S/c6-3(5(9)10)1-2-4(7)8;2-1(3,4)8(5,6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);(H,5,6,7)
InChIKeyQIOQJQGSQYHVTR-UHFFFAOYSA-N
MW297.21 g/mol
LogP-0.34
Rot. Bonds4

About 2-aminopentanedioic acid;trifluoromethanesulfonic acid

2-aminopentanedioic acid;trifluoromethanesulfonic acid (PubChem CID 174852384) has the molecular formula C6H10F3NO7S and a molecular weight of 297.21 g/mol. Its IUPAC name is 2-aminopentanedioic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;trifluoromethanesulfonic acid
PubChem CID174852384
Molecular FormulaC6H10F3NO7S
Molecular Weight297.21 g/mol
Exact Mass297.01
IUPAC Name2-aminopentanedioic acid;trifluoromethanesulfonic acid
SMILESNC(CCC(=O)O)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H9NO4.CHF3O3S/c6-3(5(9)10)1-2-4(7)8;2-1(3,4)8(5,6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);(H,5,6,7)
InChIKeyQIOQJQGSQYHVTR-UHFFFAOYSA-N
XLogP-0.34
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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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
4-Amino-2,2-difluoropentanedioic acid
CID 2736975
4-Amino-2,2-difluoropentanedioic acid hydrochloride
CID 56926836
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
r-d-Glutamyl aminomethylsulphonate
CID 129718919
Glutamyl-aminomethylsulphonic acid
CID 129720198

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;trifluoromethanesulfonic acid?
The IUPAC name of 2-aminopentanedioic acid;trifluoromethanesulfonic acid (CID 174852384) is 2-aminopentanedioic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-aminopentanedioic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 2-aminopentanedioic acid;trifluoromethanesulfonic acid is NC(CCC(=O)O)C(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-aminopentanedioic acid;trifluoromethanesulfonic acid?
The InChIKey is QIOQJQGSQYHVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.CHF3O3S/c6-3(5(9)10)1-2-4(7)8;2-1(3,4)8(5,6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);(H,5,6,7).
What are the key properties of 2-aminopentanedioic acid;trifluoromethanesulfonic acid?
2-aminopentanedioic acid;trifluoromethanesulfonic acid has a molecular weight of 297.21 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 174852384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).