[(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate

C7H15F3N2O5S — CID 139629253

IUPAC[(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate
SMILESNCCCC[C@H]([NH3+])C(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H14N2O2.CHF3O3S/c7-4-2-1-3-5(8)6(9)10;2-1(3,4)8(5,6)7/h5H,1-4,7-8H2,(H,9,10);(H,5,6,7)/t5-;/m0./s1
InChIKeyMNCLZLXWZARXHL-JEDNCBNOSA-N
MW296.27 g/mol
LogP-1.14
Rot. Bonds5

About [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate

[(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate (PubChem CID 139629253) has the molecular formula C7H15F3N2O5S and a molecular weight of 296.27 g/mol. Its IUPAC name is [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate
PubChem CID139629253
Molecular FormulaC7H15F3N2O5S
Molecular Weight296.27 g/mol
Exact Mass296.07
IUPAC Name[(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate
SMILESNCCCC[C@H]([NH3+])C(=O)O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H14N2O2.CHF3O3S/c7-4-2-1-3-5(8)6(9)10;2-1(3,4)8(5,6)7/h5H,1-4,7-8H2,(H,9,10);(H,5,6,7)/t5-;/m0./s1
InChIKeyMNCLZLXWZARXHL-JEDNCBNOSA-N
XLogP-1.14
TPSA148.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate?
The IUPAC name of [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate (CID 139629253) is [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate.
What is the SMILES notation for [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate?
The canonical SMILES for [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate is NCCCC[C@H]([NH3+])C(=O)O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate?
The InChIKey is MNCLZLXWZARXHL-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.CHF3O3S/c7-4-2-1-3-5(8)6(9)10;2-1(3,4)8(5,6)7/h5H,1-4,7-8H2,(H,9,10);(H,5,6,7)/t5-;/m0./s1.
What are the key properties of [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate?
[(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate has a molecular weight of 296.27 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-amino-1-carboxypentyl]azanium;trifluoromethanesulfonate is sourced from PubChem (CID 139629253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).