[(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate

C19H21F17N2O6 — CID 163722062

IUPAC[(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
SMILESN[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H7F17O4.C6H14N2O2/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;7-4-2-1-3-5(8)6(9)10/h3H,1-2H2,(H,31,32)(H,33,34);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyKSKYRYYIXYADIY-ZSCHJXSPSA-N
MW696.35 g/mol
LogP3.04
Rot. Bonds16

About [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate

[(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate (PubChem CID 163722062) has the molecular formula C19H21F17N2O6 and a molecular weight of 696.35 g/mol. Its IUPAC name is [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate.

Molecular Properties

Compound Name[(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
PubChem CID163722062
Molecular FormulaC19H21F17N2O6
Molecular Weight696.35 g/mol
Exact Mass696.11
IUPAC Name[(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
SMILESN[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H7F17O4.C6H14N2O2/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;7-4-2-1-3-5(8)6(9)10/h3H,1-2H2,(H,31,32)(H,33,34);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyKSKYRYYIXYADIY-ZSCHJXSPSA-N
XLogP3.04
TPSA168.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.35
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate with MolForge

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Related Compounds

[(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
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
2,6-diaminoheptanedioic acid
CID 865
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
(2R,5R)-2-amino-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctanoic acid
CID 44512711
2-(2-propoxyethoxy)ethyl 2-amino-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
CID 175685726
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptadecafluorohexadecan-6-yl hydrogen sulfate
CID 102212814
trimagnesium;(2S)-2,6-diaminohexanoic acid;diphosphite
CID 173217572
(2S)-2-amino-4-(3,3,4,4,4-pentafluorobutylsulfonimidoyl)butanoic acid
CID 168879929

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
The IUPAC name of [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate (CID 163722062) is [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate.
What is the SMILES notation for [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
The canonical SMILES for [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate is N[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
The InChIKey is KSKYRYYIXYADIY-ZSCHJXSPSA-N. The full InChI is InChI=1S/C13H7F17O4.C6H14N2O2/c14-6(15,2-1-3(4(31)32)5(33)34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30;7-4-2-1-3-5(8)6(9)10/h3H,1-2H2,(H,31,32)(H,33,34);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-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate?
[(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate has a molecular weight of 696.35 g/mol, XLogP of 3.04, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-5-carboxypentyl]azanium;2-carboxy-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate is sourced from PubChem (CID 163722062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).