(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid

C13H24FNO6S — CID 172738603

IUPAC(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid
SMILESCCCCCCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)OF
InChIInChI=1S/C13H24FNO6S/c1-2-3-4-5-6-7-10-22(19,20)15-11(13(18)21-14)8-9-12(16)17/h11,15H,2-10H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyITZSSLHJCVFSPZ-NSHDSACASA-N
MW341.40 g/mol
LogP1.93
Rot. Bonds13

About (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid

(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid (PubChem CID 172738603) has the molecular formula C13H24FNO6S and a molecular weight of 341.40 g/mol. Its IUPAC name is (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid
PubChem CID172738603
Molecular FormulaC13H24FNO6S
Molecular Weight341.40 g/mol
Exact Mass341.13
IUPAC Name(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid
SMILESCCCCCCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)OF
InChIInChI=1S/C13H24FNO6S/c1-2-3-4-5-6-7-10-22(19,20)15-11(13(18)21-14)8-9-12(16)17/h11,15H,2-10H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyITZSSLHJCVFSPZ-NSHDSACASA-N
XLogP1.93
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(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
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
sodium;(2S)-2-aminopentanedioic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)azanide
CID 159903581
CID 162132264
CID 162132264
1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate
CID 172805935
sodium;2-amino-5-hydroxy-5-oxopentanoate;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-propyloctane-1-sulfonamide
CID 175065335
2-aminopentanedioic acid;N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro-N-propyloctane-1-sulfonamide
CID 175100675
(4S)-4-amino-5-oxo-5-(propylsulfamoyl)pentanoic acid
CID 123329075
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 (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid (CID 172738603) is (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid is CCCCCCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)OF.
What is the InChIKey of (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid?
The InChIKey is ITZSSLHJCVFSPZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H24FNO6S/c1-2-3-4-5-6-7-10-22(19,20)15-11(13(18)21-14)8-9-12(16)17/h11,15H,2-10H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid?
(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid has a molecular weight of 341.40 g/mol, XLogP of 1.93, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 172738603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).