(2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate

C17H24F3N7O6S — CID 129240292

IUPAC(2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(NCCS(N)(=O)=O)c[nH+]1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H23N7O4S.C2HF3O2/c1-2-3-12(15(23)24)13(14-19-21-22-20-14)8-10-4-5-11(9-18-10)17-6-7-27(16,25)26;3-2(4,5)1(6)7/h4-5,9,12-13,17H,2-3,6-8H2,1H3,(H,23,24)(H2,16,25,26)(H,19,20,21,22);(H,6,7)/t12-,13-;/m0./s1
InChIKeyDWODQFAKDBQTQZ-QNTKWALQSA-N
MW511.48 g/mol
LogP-1.16
Rot. Bonds11

About (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate

(2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate (PubChem CID 129240292) has the molecular formula C17H24F3N7O6S and a molecular weight of 511.48 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
PubChem CID129240292
Molecular FormulaC17H24F3N7O6S
Molecular Weight511.48 g/mol
Exact Mass511.15
IUPAC Name(2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(NCCS(N)(=O)=O)c[nH+]1)c1nn[nH]n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H23N7O4S.C2HF3O2/c1-2-3-12(15(23)24)13(14-19-21-22-20-14)8-10-4-5-11(9-18-10)17-6-7-27(16,25)26;3-2(4,5)1(6)7/h4-5,9,12-13,17H,2-3,6-8H2,1H3,(H,23,24)(H2,16,25,26)(H,19,20,21,22);(H,6,7)/t12-,13-;/m0./s1
InChIKeyDWODQFAKDBQTQZ-QNTKWALQSA-N
XLogP-1.16
TPSA218.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate (CID 129240292) is (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate is CCC[C@H](C(=O)O)[C@H](Cc1ccc(NCCS(N)(=O)=O)c[nH+]1)c1nn[nH]n1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?
The InChIKey is DWODQFAKDBQTQZ-QNTKWALQSA-N. The full InChI is InChI=1S/C15H23N7O4S.C2HF3O2/c1-2-3-12(15(23)24)13(14-19-21-22-20-14)8-10-4-5-11(9-18-10)17-6-7-27(16,25)26;3-2(4,5)1(6)7/h4-5,9,12-13,17H,2-3,6-8H2,1H3,(H,23,24)(H2,16,25,26)(H,19,20,21,22);(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate?
(2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate has a molecular weight of 511.48 g/mol, XLogP of -1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[5-(2-sulfamoylethylamino)pyridin-1-ium-2-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 129240292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).