(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid

C9H16FN3O3 — CID 59888634

IUPAC(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid
SMILESC/C(=N\C/C(F)=C\CCC(N)C(=O)O)NO
InChIInChI=1S/C9H16FN3O3/c1-6(13-16)12-5-7(10)3-2-4-8(11)9(14)15/h3,8,16H,2,4-5,11H2,1H3,(H,12,13)(H,14,15)/b7-3+
InChIKeyZLBLGYXDADNGOG-XVNBXDOJSA-N
MW233.24 g/mol
LogP0.43
Rot. Bonds6

About (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid

(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid (PubChem CID 59888634) has the molecular formula C9H16FN3O3 and a molecular weight of 233.24 g/mol. Its IUPAC name is (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid
PubChem CID59888634
Molecular FormulaC9H16FN3O3
Molecular Weight233.24 g/mol
Exact Mass233.12
IUPAC Name(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid
SMILESC/C(=N\C/C(F)=C\CCC(N)C(=O)O)NO
InChIInChI=1S/C9H16FN3O3/c1-6(13-16)12-5-7(10)3-2-4-8(11)9(14)15/h3,8,16H,2,4-5,11H2,1H3,(H,12,13)(H,14,15)/b7-3+
InChIKeyZLBLGYXDADNGOG-XVNBXDOJSA-N
XLogP0.43
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-7-(1-aminoethylideneamino)-6-methylhept-5-enoic acid
CID 59074907
(E)-2-amino-6-fluoro-9-iminodec-5-enoic acid
CID 157053852
(Z)-2-amino-8-fluoronon-7-enoic acid
CID 102355201
(Z,2S)-2-amino-8-fluoronon-7-enoic acid
CID 102213570
N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid
CID 142831813
2-aminohept-5-enoic acid
CID 54178727
(2S,5E)-2-amino-5-hydroxyiminopentanoic acid
CID 53245664
(E)-2-amino-7-(1-aminoethylideneamino)-5,6-dimethylhept-5-enoic acid
CID 59888640
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(Z)-7-amino-6-fluoro-2-methylhept-5-enoic acid
CID 59888649
(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
CID 146012830
(2S)-2-amino-6-[(1-carboxy-3-oxobutylidene)amino]hexanoic acid
CID 137348558

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid?
The IUPAC name of (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid (CID 59888634) is (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid.
What is the SMILES notation for (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid?
The canonical SMILES for (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid is C/C(=N\C/C(F)=C\CCC(N)C(=O)O)NO.
What is the InChIKey of (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid?
The InChIKey is ZLBLGYXDADNGOG-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H16FN3O3/c1-6(13-16)12-5-7(10)3-2-4-8(11)9(14)15/h3,8,16H,2,4-5,11H2,1H3,(H,12,13)(H,14,15)/b7-3+.
What are the key properties of (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid?
(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid has a molecular weight of 233.24 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid is sourced from PubChem (CID 59888634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).