[(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate

C18H21F17N2O4S — CID 163497456

About [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate

[(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate (PubChem CID 163497456) has the molecular formula C18H21F17N2O4S and a molecular weight of 684.41 g/mol. Its IUPAC name is [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate.

Molecular Properties

• Compound Name: [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
• PubChem CID: 163497456
• Molecular Formula: C18H21F17N2O4S
• Molecular Weight: 684.41 g/mol
• Exact Mass: 684.10
• IUPAC Name: [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate
• SMILES: N[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H7F17O2S.C6H14N2O2/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;7-4-2-1-3-5(8)6(9)10/h1-3H2,(H,30,31);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: CRYDJAUBOAUGDS-ZSCHJXSPSA-N
• XLogP: 3.68
• TPSA: 131.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.41
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?

The IUPAC name of [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate (CID 163497456) is [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate.

What is the SMILES notation for [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?

The canonical SMILES for [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate is N[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])CSCCC(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 [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?

The InChIKey is CRYDJAUBOAUGDS-ZSCHJXSPSA-N. The full InChI is InChI=1S/C12H7F17O2S.C6H14N2O2/c13-5(14,1-2-32-3-4(30)31)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29;7-4-2-1-3-5(8)6(9)10/h1-3H2,(H,30,31);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.

What are the key properties of [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate?

[(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate has a molecular weight of 684.41 g/mol, XLogP of 3.68, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-amino-5-carboxypentyl]azanium;2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)acetate is sourced from PubChem (CID 163497456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).