2-(difluoromethylsulfonylamino)pentanedioic acid

C6H9F2NO6S — CID 60829299

IUPAC2-(difluoromethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO6S/c7-6(8)16(14,15)9-3(5(12)13)1-2-4(10)11/h3,6,9H,1-2H2,(H,10,11)(H,12,13)
InChIKeyLWMPPKRODRQPDK-UHFFFAOYSA-N
MW261.20 g/mol
LogP-0.55
Rot. Bonds7

About 2-(difluoromethylsulfonylamino)pentanedioic acid

2-(difluoromethylsulfonylamino)pentanedioic acid (PubChem CID 60829299) has the molecular formula C6H9F2NO6S and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-(difluoromethylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(difluoromethylsulfonylamino)pentanedioic acid
PubChem CID60829299
Molecular FormulaC6H9F2NO6S
Molecular Weight261.20 g/mol
Exact Mass261.01
IUPAC Name2-(difluoromethylsulfonylamino)pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C6H9F2NO6S/c7-6(8)16(14,15)9-3(5(12)13)1-2-4(10)11/h3,6,9H,1-2H2,(H,10,11)(H,12,13)
InChIKeyLWMPPKRODRQPDK-UHFFFAOYSA-N
XLogP-0.55
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 5-0.55
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
gamma-d-Glutamyl-aminomethylsulphonate
CID 129775337
(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
5-Amino-2-(difluoromethylsulfonylamino)pentanoic acid
CID 87217395
(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
2-Aminopentanedioic acid;trifluoromethanesulfonic acid
CID 174852384
r-d-Glutamyl aminomethylsulphonate
CID 129718919
Glutamyl-aminomethylsulphonic acid
CID 129720198
N-(2-aminoethanesulfonyl)-(s)-glutamic acid
CID 166637349
(2S)-2-amino-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
CID 10731266

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonylamino)pentanedioic acid?
The IUPAC name of 2-(difluoromethylsulfonylamino)pentanedioic acid (CID 60829299) is 2-(difluoromethylsulfonylamino)pentanedioic acid.
What is the SMILES notation for 2-(difluoromethylsulfonylamino)pentanedioic acid?
The canonical SMILES for 2-(difluoromethylsulfonylamino)pentanedioic acid is O=C(O)CCC(NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-(difluoromethylsulfonylamino)pentanedioic acid?
The InChIKey is LWMPPKRODRQPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO6S/c7-6(8)16(14,15)9-3(5(12)13)1-2-4(10)11/h3,6,9H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(difluoromethylsulfonylamino)pentanedioic acid?
2-(difluoromethylsulfonylamino)pentanedioic acid has a molecular weight of 261.20 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 60829299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).