(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

C13H8F17NO6S — CID 87585083

IUPAC(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
SMILESN[C@@H](CCC(=O)O)C(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(35,36)37-5(34)3(31)1-2-4(32)33/h3H,1-2,31H2,(H,32,33)/t3-/m0/s1
InChIKeyVBCUEUULCJFHAZ-VKHMYHEASA-N
MW629.24 g/mol
LogP4.02
Rot. Bonds12

About (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

(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 (PubChem CID 87585083) has the molecular formula C13H8F17NO6S and a molecular weight of 629.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87585083
Molecular FormulaC13H8F17NO6S
Molecular Weight629.24 g/mol
Exact Mass628.98
IUPAC Name(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
SMILESN[C@@H](CCC(=O)O)C(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(35,36)37-5(34)3(31)1-2-4(32)33/h3H,1-2,31H2,(H,32,33)/t3-/m0/s1
InChIKeyVBCUEUULCJFHAZ-VKHMYHEASA-N
XLogP4.02
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.24
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CCC(=O)O)C(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is VBCUEUULCJFHAZ-VKHMYHEASA-N. The full InChI is InChI=1S/C13H8F17NO6S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(35,36)37-5(34)3(31)1-2-4(32)33/h3H,1-2,31H2,(H,32,33)/t3-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.24 g/mol, XLogP of 4.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87585083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).