(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate

C6H14FN2O2+ — CID 7019593

IUPAC(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
SMILES[NH3+]C[C@@H](F)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13FN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4-,5-/m0/s1
InChIKeyHILHCIBEZCWKBD-WHFBIAKZSA-O
MW165.19 g/mol
LogP-3.29
Rot. Bonds5

About (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate

(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate (PubChem CID 7019593) has the molecular formula C6H14FN2O2+ and a molecular weight of 165.19 g/mol. Its IUPAC name is (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate.

Molecular Properties

Compound Name(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
PubChem CID7019593
Molecular FormulaC6H14FN2O2+
Molecular Weight165.19 g/mol
Exact Mass165.10
IUPAC Name(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
SMILES[NH3+]C[C@@H](F)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13FN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4-,5-/m0/s1
InChIKeyHILHCIBEZCWKBD-WHFBIAKZSA-O
XLogP-3.29
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
CID 139063890
2,6-bis(azaniumyl)hexanoate
CID 5242389
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CID 25243997
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
CID 74551796
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate?
The IUPAC name of (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate (CID 7019593) is (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate.
What is the SMILES notation for (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate?
The canonical SMILES for (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate is [NH3+]C[C@@H](F)CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate?
The InChIKey is HILHCIBEZCWKBD-WHFBIAKZSA-O. The full InChI is InChI=1S/C6H13FN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4-,5-/m0/s1.
What are the key properties of (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate?
(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate has a molecular weight of 165.19 g/mol, XLogP of -3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate is sourced from PubChem (CID 7019593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).