2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid

C8H12FN3O2 — CID 10130401

IUPAC2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid
SMILESN/C(CF)=N/CC#CCC(N)C(=O)O
InChIInChI=1S/C8H12FN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,3-5,10H2,(H2,11,12)(H,13,14)
InChIKeySLBXGTDQYVTXBP-UHFFFAOYSA-N
MW201.20 g/mol
LogP-0.88
Rot. Bonds4

About 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid

2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid (PubChem CID 10130401) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid.

Molecular Properties

Compound Name2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid
PubChem CID10130401
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid
SMILESN/C(CF)=N/CC#CCC(N)C(=O)O
InChIInChI=1S/C8H12FN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,3-5,10H2,(H2,11,12)(H,13,14)
InChIKeySLBXGTDQYVTXBP-UHFFFAOYSA-N
XLogP-0.88
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminohept-4-ynoic acid
CID 129155198
(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid
CID 88979266
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87214948
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-3-hydroxypropanoic acid;urea
CID 90283765
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
(2S,5R)-2,5-diamino-6-fluorohexanoic acid
CID 89056683

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid?
The IUPAC name of 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid (CID 10130401) is 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid.
What is the SMILES notation for 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid?
The canonical SMILES for 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid is N/C(CF)=N/CC#CCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid?
The InChIKey is SLBXGTDQYVTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,3-5,10H2,(H2,11,12)(H,13,14).
What are the key properties of 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid?
2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid has a molecular weight of 201.20 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid is sourced from PubChem (CID 10130401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).